REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ym4_1_C DATA FIRST_RESID -3 DATA SEQUENCE GSFVEMVDNL RGKSGQGYYV EMTVGSPPQT LNILVDTGSS NFAVGAAPHP DATA SEQUENCE FLHRYYQRQL SSTYRDLRKG VYVPYTQGKW EGELGTDLVS IPHGPNVTVR DATA SEQUENCE ANIAAITESD KFFINGSNWE GILGLAYAEI ARPDDSLEPF FDSLVKQTHV DATA SEQUENCE PNLFSLQLcG AXXXXXXXXX XASVGGSMII GGIDHSLYTG SLWYTPIRRE DATA SEQUENCE WYYEVIIVRV EINGQDLKMD cKEYNYDKSI VDSGTTNLRL PKKVFEAAVK DATA SEQUENCE SIKAASSTEK FPDGFWLGEQ LVcWQAGTTP WNIFPVISLY LMGEVTNQSF DATA SEQUENCE RITILPQQYL RPVEDVATSQ DDcYKFAISQ SSTGTVMGAV IMEGFYVVFD DATA SEQUENCE RARKRIGFAV SAcHVHDEFR TAAVEGPFVT LDMEDcGYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 -3 G C 0.000 174.937 174.900 0.061 0.000 0.946 -3 G CA 0.000 45.135 45.100 0.059 0.000 0.502 -2 S N 0.128 115.706 115.700 -0.203 0.000 2.605 -2 S HA 0.725 5.195 4.470 0.001 0.000 0.308 -2 S C -1.679 172.704 174.600 -0.362 0.000 1.113 -2 S CA -0.581 57.547 58.200 -0.120 0.000 1.049 -2 S CB 0.548 63.700 63.200 -0.080 0.000 1.001 -2 S HN 0.262 nan 8.310 nan 0.000 0.480 -1 F N 5.053 125.041 119.950 0.064 0.000 2.449 -1 F HA 0.229 4.757 4.527 0.001 0.000 0.344 -1 F C 1.401 177.232 175.800 0.052 0.000 1.180 -1 F CA -0.820 57.219 58.000 0.066 0.000 1.209 -1 F CB 0.924 39.977 39.000 0.088 0.000 1.440 -1 F HN 0.547 nan 8.300 nan 0.000 0.526 0 V N -1.725 118.260 119.914 0.119 0.000 2.392 0 V HA -0.213 3.907 4.120 0.001 0.000 0.249 0 V C 1.798 177.951 176.094 0.099 0.000 1.059 0 V CA 1.886 64.238 62.300 0.087 0.000 1.051 0 V CB -0.344 31.503 31.823 0.039 0.000 0.658 0 V HN 0.423 nan 8.190 nan 0.000 0.455 1 E N 0.224 120.501 120.200 0.127 0.000 2.268 1 E HA 0.013 4.363 4.350 0.001 0.000 0.195 1 E C 2.001 178.694 176.600 0.155 0.000 0.995 1 E CA 1.560 58.044 56.400 0.141 0.000 0.836 1 E CB -0.356 29.433 29.700 0.148 0.000 0.763 1 E HN 0.673 nan 8.360 nan 0.000 0.491 2 M N -0.604 119.096 119.600 0.166 0.000 2.461 2 M HA 0.104 4.584 4.480 0.001 0.000 0.255 2 M C 0.088 176.438 176.300 0.084 0.000 1.137 2 M CA -0.075 55.306 55.300 0.136 0.000 1.086 2 M CB 0.968 33.654 32.600 0.143 0.000 1.356 2 M HN -0.202 nan 8.290 nan 0.000 0.487 3 V N 2.504 122.468 119.914 0.083 0.000 2.673 3 V HA -0.098 4.023 4.120 0.001 0.000 0.303 3 V C 0.486 176.575 176.094 -0.009 0.000 1.046 3 V CA 0.931 63.255 62.300 0.041 0.000 1.126 3 V CB 0.521 32.370 31.823 0.043 0.000 0.934 3 V HN 0.602 nan 8.190 nan 0.000 0.487 4 D N 3.145 123.532 120.400 -0.022 0.000 2.870 4 D HA -0.189 4.452 4.640 0.001 0.000 0.228 4 D C 0.882 177.135 176.300 -0.079 0.000 1.147 4 D CA 1.106 55.077 54.000 -0.047 0.000 0.757 4 D CB -0.821 39.947 40.800 -0.054 0.000 1.091 4 D HN 0.868 nan 8.370 nan 0.000 0.429 5 N N -0.311 118.357 118.700 -0.054 0.000 2.398 5 N HA 0.057 4.798 4.740 0.001 0.000 0.188 5 N C 0.451 175.945 175.510 -0.026 0.000 1.122 5 N CA 0.189 53.209 53.050 -0.051 0.000 0.866 5 N CB 0.051 38.560 38.487 0.037 0.000 0.970 5 N HN 0.397 nan 8.380 nan 0.000 0.462 6 L N 0.095 121.292 121.223 -0.044 0.000 2.344 6 L HA 0.605 4.946 4.340 0.001 0.000 0.272 6 L C -0.073 176.708 176.870 -0.148 0.000 1.035 6 L CA -0.937 53.859 54.840 -0.073 0.000 0.807 6 L CB 1.326 43.385 42.059 0.001 0.000 1.237 6 L HN -0.016 nan 8.230 nan 0.000 0.442 7 R N 0.372 120.618 120.500 -0.424 0.000 2.752 7 R HA 0.891 5.232 4.340 0.001 0.000 0.271 7 R C -0.786 174.916 176.300 -0.995 0.000 1.026 7 R CA -0.690 55.081 56.100 -0.548 0.000 0.901 7 R CB 1.924 31.985 30.300 -0.398 0.000 1.243 7 R HN 0.831 nan 8.270 nan 0.000 0.463 8 G N 0.084 108.555 108.800 -0.549 0.000 2.320 8 G HA2 0.270 4.231 3.960 0.001 0.000 0.297 8 G HA3 0.270 4.231 3.960 0.001 0.000 0.297 8 G C -1.831 172.987 174.900 -0.138 0.000 1.344 8 G CA -0.991 43.933 45.100 -0.294 0.000 0.851 8 G HN 0.181 nan 8.290 nan 0.000 0.567 9 K N 0.347 120.723 120.400 -0.039 0.000 2.123 9 K HA 0.620 4.940 4.320 0.001 0.000 0.259 9 K C 0.273 176.809 176.600 -0.106 0.000 0.960 9 K CA -0.611 55.647 56.287 -0.048 0.000 0.872 9 K CB 1.817 34.320 32.500 0.006 0.000 1.079 9 K HN 0.516 nan 8.250 nan 0.000 0.440 10 S N 0.431 116.078 115.700 -0.088 0.000 2.544 10 S HA 0.217 4.687 4.470 0.001 0.000 0.290 10 S C 0.983 175.555 174.600 -0.047 0.000 1.276 10 S CA 1.212 59.366 58.200 -0.077 0.000 1.075 10 S CB -0.542 62.633 63.200 -0.042 0.000 0.849 10 S HN 0.807 nan 8.310 nan 0.000 0.494 11 G N 4.206 112.980 108.800 -0.043 0.000 2.160 11 G HA2 -0.199 3.762 3.960 0.001 0.000 0.244 11 G HA3 -0.199 3.762 3.960 0.001 0.000 0.244 11 G C 0.176 175.080 174.900 0.007 0.000 1.022 11 G CA 0.527 45.621 45.100 -0.010 0.000 0.741 11 G HN 0.768 nan 8.290 nan 0.000 0.508 12 Q N -0.852 118.947 119.800 -0.002 0.000 2.057 12 Q HA 0.455 4.795 4.340 0.001 0.000 0.216 12 Q C 1.053 177.086 176.000 0.054 0.000 0.788 12 Q CA 0.066 55.925 55.803 0.094 0.000 1.053 12 Q CB 1.594 30.427 28.738 0.158 0.000 1.210 12 Q HN 1.798 nan 8.270 nan 0.000 0.455 13 G N 1.162 109.917 108.800 -0.076 0.000 2.828 13 G HA2 -0.272 3.689 3.960 0.001 0.000 0.463 13 G HA3 -0.272 3.689 3.960 0.001 0.000 0.463 13 G C -1.215 173.516 174.900 -0.282 0.000 1.394 13 G CA -0.803 44.220 45.100 -0.128 0.000 0.862 13 G HN 0.160 nan 8.290 nan 0.000 0.540 14 Y N -0.119 120.045 120.300 -0.226 0.000 2.409 14 Y HA 0.683 5.234 4.550 0.001 0.000 0.339 14 Y C 0.498 176.235 175.900 -0.272 0.000 1.033 14 Y CA -0.366 57.578 58.100 -0.260 0.000 1.094 14 Y CB 2.016 40.354 38.460 -0.204 0.000 1.210 14 Y HN 0.830 nan 8.280 nan 0.000 0.456 15 Y N 0.081 120.334 120.300 -0.079 0.000 2.512 15 Y HA 0.801 5.352 4.550 0.001 0.000 0.348 15 Y C -1.664 174.224 175.900 -0.019 0.000 0.990 15 Y CA -1.785 56.248 58.100 -0.112 0.000 1.033 15 Y CB 0.928 39.329 38.460 -0.099 0.000 1.259 15 Y HN 0.439 nan 8.280 nan 0.000 0.461 16 V N 2.859 122.872 119.914 0.166 0.000 2.628 16 V HA 0.393 4.513 4.120 0.001 0.000 0.306 16 V C -0.455 175.738 176.094 0.166 0.000 1.045 16 V CA -0.798 61.577 62.300 0.124 0.000 0.905 16 V CB 1.643 33.478 31.823 0.020 0.000 0.997 16 V HN 0.997 nan 8.190 nan 0.000 0.436 17 E N 5.664 125.977 120.200 0.188 0.000 2.384 17 E HA 0.381 4.732 4.350 0.001 0.000 0.266 17 E C -0.746 175.893 176.600 0.065 0.000 1.012 17 E CA -0.033 56.453 56.400 0.143 0.000 0.901 17 E CB 0.726 30.526 29.700 0.165 0.000 0.967 17 E HN 0.695 nan 8.360 nan 0.000 0.435 18 M N 2.185 121.810 119.600 0.042 0.000 2.593 18 M HA 0.319 4.800 4.480 0.001 0.000 0.290 18 M C -0.920 175.401 176.300 0.034 0.000 1.244 18 M CA -0.924 54.386 55.300 0.017 0.000 0.857 18 M CB 2.578 35.166 32.600 -0.020 0.000 1.738 18 M HN 0.585 nan 8.290 nan 0.000 0.461 19 T N -0.517 114.062 114.554 0.041 0.000 2.861 19 T HA 0.834 5.185 4.350 0.001 0.000 0.287 19 T C -0.956 173.786 174.700 0.070 0.000 1.003 19 T CA -0.740 61.389 62.100 0.048 0.000 0.977 19 T CB 1.475 70.364 68.868 0.035 0.000 0.996 19 T HN 0.425 nan 8.240 nan 0.000 0.448 20 V N 1.904 121.855 119.914 0.063 0.000 2.760 20 V HA 0.909 5.030 4.120 0.001 0.000 0.309 20 V C 0.699 176.874 176.094 0.134 0.000 1.077 20 V CA 0.313 62.645 62.300 0.052 0.000 0.910 20 V CB 1.146 32.884 31.823 -0.141 0.000 1.008 20 V HN 1.680 nan 8.190 nan 0.000 0.424 21 G N 3.733 112.636 108.800 0.173 0.000 2.655 21 G HA2 0.073 4.033 3.960 0.001 0.000 0.680 21 G HA3 0.073 4.033 3.960 0.001 0.000 0.680 21 G C -0.552 174.430 174.900 0.137 0.000 1.302 21 G CA -0.276 44.957 45.100 0.222 0.000 0.872 21 G HN 1.065 nan 8.290 nan 0.000 0.540 22 S N 2.302 118.073 115.700 0.118 0.000 2.779 22 S HA 0.676 5.146 4.470 0.001 0.000 0.293 22 S C -2.357 172.277 174.600 0.058 0.000 1.150 22 S CA -0.574 57.673 58.200 0.078 0.000 1.057 22 S CB 2.756 66.000 63.200 0.072 0.000 1.021 22 S HN 0.802 nan 8.310 nan 0.000 0.485 23 P HA 0.256 nan 4.420 nan 0.000 0.272 23 P C -2.897 174.434 177.300 0.052 0.000 1.223 23 P CA -1.494 61.629 63.100 0.039 0.000 0.784 23 P CB -0.674 31.040 31.700 0.022 0.000 0.923 24 P HA 0.065 nan 4.420 nan 0.000 0.262 24 P C -0.460 176.870 177.300 0.049 0.000 1.182 24 P CA 0.720 63.854 63.100 0.056 0.000 0.761 24 P CB 0.156 31.881 31.700 0.040 0.000 0.795 25 Q N 1.465 121.307 119.800 0.069 0.000 2.293 25 Q HA 0.378 4.718 4.340 0.001 0.000 0.261 25 Q C -0.263 175.765 176.000 0.046 0.000 0.960 25 Q CA -0.600 55.238 55.803 0.057 0.000 0.882 25 Q CB 1.245 30.044 28.738 0.101 0.000 1.275 25 Q HN 0.347 nan 8.270 nan 0.000 0.445 26 T N 3.187 117.755 114.554 0.024 0.000 2.856 26 T HA 0.599 4.950 4.350 0.001 0.000 0.292 26 T C -0.264 174.448 174.700 0.020 0.000 0.980 26 T CA -0.333 61.780 62.100 0.021 0.000 1.091 26 T CB 0.341 69.217 68.868 0.013 0.000 0.936 26 T HN 0.341 nan 8.240 nan 0.000 0.503 27 L N 2.708 123.948 121.223 0.029 0.000 2.506 27 L HA 0.432 4.772 4.340 0.001 0.000 0.257 27 L C -0.759 176.134 176.870 0.038 0.000 0.964 27 L CA -1.183 53.671 54.840 0.025 0.000 0.836 27 L CB 2.126 44.209 42.059 0.041 0.000 1.384 27 L HN 0.435 nan 8.230 nan 0.000 0.410 28 N N 2.978 121.681 118.700 0.005 0.000 2.462 28 N HA 0.419 5.160 4.740 0.001 0.000 0.242 28 N C -0.849 174.718 175.510 0.094 0.000 1.010 28 N CA -0.375 52.684 53.050 0.014 0.000 0.939 28 N CB 1.313 39.633 38.487 -0.278 0.000 1.127 28 N HN 0.302 nan 8.380 nan 0.000 0.509 29 I N 2.250 122.895 120.570 0.124 0.000 2.385 29 I HA 0.292 4.463 4.170 0.001 0.000 0.294 29 I C 0.655 176.784 176.117 0.019 0.000 0.988 29 I CA -0.901 60.464 61.300 0.107 0.000 1.265 29 I CB 1.155 39.186 38.000 0.051 0.000 1.388 29 I HN 0.274 nan 8.210 nan 0.000 0.480 30 L N 6.743 127.872 121.223 -0.155 0.000 2.380 30 L HA 0.313 4.653 4.340 0.001 0.000 0.273 30 L C -0.386 176.331 176.870 -0.255 0.000 1.138 30 L CA -0.322 54.271 54.840 -0.412 0.000 0.832 30 L CB 1.076 42.479 42.059 -1.093 0.000 1.124 30 L HN 0.298 nan 8.230 nan 0.000 0.454 31 V N 4.596 124.386 119.914 -0.207 0.000 2.372 31 V HA 0.154 4.274 4.120 0.001 0.000 0.261 31 V C -0.400 175.591 176.094 -0.171 0.000 1.055 31 V CA -0.148 62.038 62.300 -0.189 0.000 0.930 31 V CB 0.870 32.594 31.823 -0.166 0.000 1.031 31 V HN 0.747 nan 8.190 nan 0.000 0.479 32 D N 2.892 123.200 120.400 -0.153 0.000 2.461 32 D HA 0.291 4.932 4.640 0.001 0.000 0.240 32 D C 1.212 177.475 176.300 -0.061 0.000 1.094 32 D CA -0.215 53.727 54.000 -0.097 0.000 0.868 32 D CB 1.421 42.175 40.800 -0.077 0.000 1.062 32 D HN 0.623 nan 8.370 nan 0.000 0.530 33 T N -0.092 114.428 114.554 -0.056 0.000 3.160 33 T HA 0.087 4.437 4.350 0.001 0.000 0.257 33 T C 1.726 176.535 174.700 0.181 0.000 1.147 33 T CA 0.320 62.413 62.100 -0.012 0.000 1.064 33 T CB 0.318 69.066 68.868 -0.201 0.000 0.949 33 T HN 0.327 nan 8.240 nan 0.000 0.526 34 G N 1.537 110.425 108.800 0.146 0.000 2.492 34 G HA2 0.196 4.157 3.960 0.001 0.000 0.214 34 G HA3 0.196 4.157 3.960 0.001 0.000 0.214 34 G C 0.880 175.892 174.900 0.186 0.000 1.147 34 G CA 0.363 45.601 45.100 0.230 0.000 0.809 34 G HN 0.716 nan 8.290 nan 0.000 0.533 35 S N -1.134 114.656 115.700 0.150 0.000 2.758 35 S HA 0.665 5.135 4.470 0.001 0.000 0.292 35 S C 0.214 174.864 174.600 0.085 0.000 1.131 35 S CA -0.242 58.048 58.200 0.151 0.000 0.997 35 S CB 2.027 65.439 63.200 0.354 0.000 1.111 35 S HN -0.075 nan 8.310 nan 0.000 0.552 36 S N 0.121 115.873 115.700 0.087 0.000 3.031 36 S HA 0.353 4.824 4.470 0.001 0.000 0.253 36 S C -0.893 173.793 174.600 0.142 0.000 0.996 36 S CA -0.619 57.630 58.200 0.082 0.000 1.098 36 S CB -0.589 62.633 63.200 0.036 0.000 1.042 36 S HN 0.732 nan 8.310 nan 0.000 0.593 37 N N 1.458 120.281 118.700 0.206 0.000 2.531 37 N HA 0.344 5.085 4.740 0.001 0.000 0.268 37 N C -1.336 174.391 175.510 0.362 0.000 1.023 37 N CA -0.442 52.768 53.050 0.266 0.000 0.896 37 N CB 1.354 39.991 38.487 0.250 0.000 1.233 37 N HN 0.319 nan 8.380 nan 0.000 0.512 38 F N 3.181 123.220 119.950 0.149 0.000 2.502 38 F HA 0.428 4.955 4.527 0.001 0.000 0.371 38 F C -0.145 175.697 175.800 0.071 0.000 1.083 38 F CA -0.521 57.524 58.000 0.076 0.000 1.174 38 F CB 0.302 39.339 39.000 0.062 0.000 1.096 38 F HN 0.400 nan 8.300 nan 0.000 0.545 39 A N 6.312 129.127 122.820 -0.008 0.000 2.520 39 A HA 0.682 5.002 4.320 0.001 0.000 0.298 39 A C -1.344 176.079 177.584 -0.268 0.000 1.051 39 A CA -0.425 51.403 52.037 -0.348 0.000 0.690 39 A CB 1.617 20.312 19.000 -0.507 0.000 1.281 39 A HN 0.957 nan 8.150 nan 0.000 0.402 40 V N -0.621 119.103 119.914 -0.318 0.000 3.040 40 V HA 0.953 5.074 4.120 0.001 0.000 0.312 40 V C 0.361 176.465 176.094 0.016 0.000 1.115 40 V CA -0.273 61.982 62.300 -0.075 0.000 0.998 40 V CB 1.555 33.303 31.823 -0.125 0.000 1.042 40 V HN 1.716 nan 8.190 nan 0.000 0.433 41 G N 1.405 110.292 108.800 0.144 0.000 2.356 41 G HA2 0.532 4.492 3.960 0.001 0.000 0.273 41 G HA3 0.532 4.492 3.960 0.001 0.000 0.273 41 G C 0.376 175.362 174.900 0.145 0.000 1.213 41 G CA 0.112 45.304 45.100 0.154 0.000 0.955 41 G HN 1.793 nan 8.290 nan 0.000 0.454 42 A N 1.960 124.849 122.820 0.115 0.000 2.965 42 A HA 0.796 5.117 4.320 0.001 0.000 0.304 42 A C 0.649 178.175 177.584 -0.097 0.000 1.214 42 A CA 0.350 52.450 52.037 0.106 0.000 0.977 42 A CB -0.190 18.860 19.000 0.083 0.000 1.127 42 A HN 1.938 nan 8.150 nan 0.000 0.572 43 A N -0.304 122.320 122.820 -0.326 0.000 2.590 43 A HA 0.657 4.978 4.320 0.001 0.000 0.294 43 A C -3.344 173.792 177.584 -0.746 0.000 1.046 43 A CA -1.034 50.608 52.037 -0.659 0.000 0.684 43 A CB 0.174 19.022 19.000 -0.254 0.000 1.279 43 A HN 0.090 nan 8.150 nan 0.000 0.415 44 P HA 0.290 nan 4.420 nan 0.000 0.267 44 P C -0.731 176.526 177.300 -0.072 0.000 1.195 44 P CA 0.701 63.594 63.100 -0.344 0.000 0.773 44 P CB 0.178 31.749 31.700 -0.214 0.000 0.837 45 H N 1.746 120.763 119.070 -0.087 0.000 3.140 45 H HA 0.153 4.709 4.556 0.001 0.000 0.336 45 H C -2.296 173.002 175.328 -0.050 0.000 1.142 45 H CA -1.448 54.560 56.048 -0.066 0.000 1.308 45 H CB 1.470 31.203 29.762 -0.049 0.000 1.970 45 H HN 0.152 nan 8.280 nan 0.000 0.521 46 P HA -0.091 nan 4.420 nan 0.000 0.217 46 P C 1.227 178.694 177.300 0.278 0.000 1.148 46 P CA 1.441 64.544 63.100 0.004 0.000 0.834 46 P CB 0.026 31.557 31.700 -0.282 0.000 0.783 47 F N -1.888 118.287 119.950 0.375 0.000 2.374 47 F HA 0.077 4.605 4.527 0.001 0.000 0.291 47 F C 1.445 177.128 175.800 -0.195 0.000 1.084 47 F CA -0.524 57.487 58.000 0.018 0.000 1.413 47 F CB -0.078 38.872 39.000 -0.084 0.000 1.099 47 F HN -0.233 nan 8.300 nan 0.000 0.534 48 L N 0.137 121.350 121.223 -0.016 0.000 2.476 48 L HA -0.009 4.332 4.340 0.001 0.000 0.264 48 L C 0.628 177.551 176.870 0.089 0.000 1.224 48 L CA 0.348 55.088 54.840 -0.166 0.000 0.821 48 L CB 0.304 42.212 42.059 -0.251 0.000 1.101 48 L HN 0.208 nan 8.230 nan 0.000 0.488 49 H N 0.298 119.316 119.070 -0.086 0.000 3.233 49 H HA 0.234 4.791 4.556 0.001 0.000 0.263 49 H C -0.416 174.879 175.328 -0.055 0.000 1.168 49 H CA -0.375 55.643 56.048 -0.050 0.000 1.159 49 H CB 0.787 30.506 29.762 -0.071 0.000 1.593 49 H HN 0.537 nan 8.280 nan 0.000 0.580 50 R N -0.206 120.332 120.500 0.065 0.000 2.829 50 R HA 0.243 4.584 4.340 0.001 0.000 0.283 50 R C -2.227 174.082 176.300 0.014 0.000 1.013 50 R CA -0.990 55.073 56.100 -0.061 0.000 0.848 50 R CB 1.046 31.290 30.300 -0.094 0.000 1.291 50 R HN 0.040 nan 8.270 nan 0.000 0.496 51 Y N -1.926 118.354 120.300 -0.034 0.000 2.624 51 Y HA 0.478 5.029 4.550 0.001 0.000 0.334 51 Y C -1.569 174.353 175.900 0.038 0.000 1.155 51 Y CA -1.672 56.415 58.100 -0.021 0.000 1.046 51 Y CB 0.665 39.101 38.460 -0.041 0.000 1.316 51 Y HN 0.645 nan 8.280 nan 0.000 0.457 52 Y N 3.040 123.403 120.300 0.105 0.000 2.637 52 Y HA 0.326 4.877 4.550 0.001 0.000 0.350 52 Y C -0.530 175.405 175.900 0.058 0.000 1.069 52 Y CA -0.307 57.809 58.100 0.027 0.000 1.397 52 Y CB 0.546 39.003 38.460 -0.006 0.000 1.163 52 Y HN 0.685 nan 8.280 nan 0.000 0.527 53 Q N 6.733 126.368 119.800 -0.276 0.000 2.360 53 Q HA 0.276 4.617 4.340 0.001 0.000 0.254 53 Q C 0.846 176.446 176.000 -0.667 0.000 0.975 53 Q CA -0.421 55.165 55.803 -0.362 0.000 0.912 53 Q CB 1.180 29.816 28.738 -0.171 0.000 1.212 53 Q HN 0.793 nan 8.270 nan 0.000 0.452 54 R N 1.344 121.309 120.500 -0.891 0.000 2.148 54 R HA -0.175 4.165 4.340 0.001 0.000 0.227 54 R C 2.149 178.170 176.300 -0.465 0.000 1.103 54 R CA 1.226 56.756 56.100 -0.949 0.000 0.983 54 R CB 0.118 29.591 30.300 -1.378 0.000 0.874 54 R HN 0.660 nan 8.270 nan 0.000 0.451 55 Q N 1.076 120.696 119.800 -0.300 0.000 2.224 55 Q HA -0.132 4.209 4.340 0.001 0.000 0.203 55 Q C 1.519 177.469 176.000 -0.083 0.000 0.970 55 Q CA 1.414 57.136 55.803 -0.135 0.000 0.865 55 Q CB -0.156 28.526 28.738 -0.095 0.000 0.922 55 Q HN 0.415 nan 8.270 nan 0.000 0.445 56 L N 1.412 122.571 121.223 -0.105 0.000 2.627 56 L HA 0.191 4.532 4.340 0.001 0.000 0.233 56 L C 0.851 177.714 176.870 -0.012 0.000 1.144 56 L CA -0.029 54.779 54.840 -0.052 0.000 0.892 56 L CB 0.087 42.109 42.059 -0.061 0.000 1.039 56 L HN 0.019 nan 8.230 nan 0.000 0.442 57 S N -0.348 115.351 115.700 -0.002 0.000 2.520 57 S HA 0.176 4.647 4.470 0.001 0.000 0.324 57 S C 1.171 175.841 174.600 0.116 0.000 1.069 57 S CA -0.581 57.669 58.200 0.083 0.000 1.121 57 S CB 1.090 64.385 63.200 0.158 0.000 0.971 57 S HN 0.329 nan 8.310 nan 0.000 0.463 58 S N 2.905 118.658 115.700 0.090 0.000 2.547 58 S HA -0.077 4.394 4.470 0.001 0.000 0.235 58 S C 1.313 175.971 174.600 0.098 0.000 0.980 58 S CA 1.011 59.261 58.200 0.083 0.000 0.941 58 S CB -0.641 62.592 63.200 0.055 0.000 0.763 58 S HN 0.812 nan 8.310 nan 0.000 0.532 59 T N -2.609 112.021 114.554 0.126 0.000 3.069 59 T HA 0.228 4.579 4.350 0.001 0.000 0.252 59 T C 0.192 174.985 174.700 0.155 0.000 1.053 59 T CA -0.576 61.594 62.100 0.116 0.000 0.964 59 T CB -0.588 68.344 68.868 0.106 0.000 1.005 59 T HN 0.412 nan 8.240 nan 0.000 0.532 60 Y N 3.371 123.719 120.300 0.079 0.000 2.511 60 Y HA 0.358 4.909 4.550 0.001 0.000 0.332 60 Y C 0.231 176.170 175.900 0.065 0.000 1.177 60 Y CA -1.007 57.150 58.100 0.094 0.000 1.422 60 Y CB 0.394 38.904 38.460 0.082 0.000 1.271 60 Y HN 0.022 nan 8.280 nan 0.000 0.550 61 R N 5.431 125.512 120.500 -0.699 0.000 2.607 61 R HA 0.105 4.446 4.340 0.001 0.000 0.278 61 R C -0.992 174.886 176.300 -0.703 0.000 1.637 61 R CA -0.842 54.931 56.100 -0.545 0.000 1.325 61 R CB 0.537 30.704 30.300 -0.221 0.000 1.211 61 R HN 0.758 nan 8.270 nan 0.000 0.565 62 D N 1.820 121.681 120.400 -0.898 0.000 2.474 62 D HA -0.087 4.553 4.640 0.001 0.000 0.232 62 D C 0.698 176.901 176.300 -0.161 0.000 1.177 62 D CA 0.611 54.370 54.000 -0.402 0.000 0.876 62 D CB 1.085 41.862 40.800 -0.037 0.000 1.208 62 D HN 0.446 nan 8.370 nan 0.000 0.464 63 L N 2.346 123.543 121.223 -0.044 0.000 2.766 63 L HA 0.181 4.522 4.340 0.001 0.000 0.242 63 L C 0.539 177.420 176.870 0.017 0.000 1.136 63 L CA -0.233 54.600 54.840 -0.012 0.000 0.933 63 L CB 0.189 42.255 42.059 0.013 0.000 1.241 63 L HN 0.475 nan 8.230 nan 0.000 0.522 64 R N 1.615 122.136 120.500 0.036 0.000 3.059 64 R HA -0.201 4.140 4.340 0.001 0.000 0.251 64 R C -0.348 175.979 176.300 0.043 0.000 0.886 64 R CA 0.762 56.888 56.100 0.043 0.000 0.634 64 R CB -1.077 29.240 30.300 0.027 0.000 1.282 64 R HN 0.281 nan 8.270 nan 0.000 0.487 65 K N -0.409 120.026 120.400 0.058 0.000 2.622 65 K HA 0.446 4.767 4.320 0.001 0.000 0.273 65 K C -0.409 176.236 176.600 0.075 0.000 0.957 65 K CA -0.152 56.169 56.287 0.056 0.000 0.861 65 K CB 1.368 33.897 32.500 0.048 0.000 1.405 65 K HN 0.187 nan 8.250 nan 0.000 0.406 66 G N 0.709 109.550 108.800 0.070 0.000 2.522 66 G HA2 0.645 4.605 3.960 0.001 0.000 0.304 66 G HA3 0.645 4.605 3.960 0.001 0.000 0.304 66 G C -1.268 173.688 174.900 0.095 0.000 1.210 66 G CA -0.511 44.643 45.100 0.090 0.000 0.960 66 G HN 0.465 nan 8.290 nan 0.000 0.497 67 V N -0.018 119.970 119.914 0.123 0.000 2.737 67 V HA 0.506 4.627 4.120 0.001 0.000 0.298 67 V C -2.032 174.087 176.094 0.041 0.000 1.163 67 V CA -0.946 61.409 62.300 0.093 0.000 0.925 67 V CB 1.396 33.295 31.823 0.127 0.000 1.037 67 V HN 0.817 nan 8.190 nan 0.000 0.433 68 Y N 5.976 126.158 120.300 -0.198 0.000 2.342 68 Y HA 0.781 5.331 4.550 0.001 0.000 0.334 68 Y C -0.630 174.916 175.900 -0.590 0.000 1.067 68 Y CA -0.643 57.247 58.100 -0.350 0.000 1.128 68 Y CB 1.990 40.313 38.460 -0.229 0.000 1.200 68 Y HN 0.454 nan 8.280 nan 0.000 0.464 69 V N 9.111 128.085 119.914 -1.567 0.000 2.445 69 V HA 0.342 4.463 4.120 0.001 0.000 0.283 69 V C -2.545 172.521 176.094 -1.714 0.000 1.014 69 V CA -1.524 59.771 62.300 -1.674 0.000 0.852 69 V CB 1.813 32.380 31.823 -2.094 0.000 1.021 69 V HN 0.692 nan 8.190 nan 0.000 0.435 70 P HA 0.390 nan 4.420 nan 0.000 0.295 70 P C -1.360 175.629 177.300 -0.518 0.000 1.354 70 P CA -0.380 62.245 63.100 -0.791 0.000 0.814 70 P CB 0.756 32.172 31.700 -0.473 0.000 0.935 71 Y N 0.787 120.952 120.300 -0.225 0.000 2.335 71 Y HA 0.162 4.712 4.550 0.001 0.000 0.323 71 Y C 2.387 178.279 175.900 -0.012 0.000 1.224 71 Y CA -0.139 57.919 58.100 -0.071 0.000 1.241 71 Y CB 0.381 38.853 38.460 0.020 0.000 1.235 71 Y HN 0.248 nan 8.280 nan 0.000 0.492 72 T N 0.374 115.051 114.554 0.206 0.000 2.792 72 T HA -0.263 4.088 4.350 0.001 0.000 0.268 72 T C 0.415 175.184 174.700 0.115 0.000 1.059 72 T CA 1.718 63.889 62.100 0.118 0.000 1.136 72 T CB -0.211 68.710 68.868 0.088 0.000 0.846 72 T HN 0.541 nan 8.240 nan 0.000 0.489 73 Q N -0.545 119.354 119.800 0.165 0.000 2.374 73 Q HA 0.467 4.808 4.340 0.001 0.000 0.250 73 Q C -0.591 175.545 176.000 0.227 0.000 0.918 73 Q CA -0.164 55.731 55.803 0.152 0.000 0.778 73 Q CB 1.202 30.010 28.738 0.117 0.000 1.328 73 Q HN 0.388 nan 8.270 nan 0.000 0.445 74 G N 2.899 111.823 108.800 0.207 0.000 2.690 74 G HA2 -0.123 3.837 3.960 0.001 0.000 0.686 74 G HA3 -0.123 3.837 3.960 0.001 0.000 0.686 74 G C -1.430 173.602 174.900 0.221 0.000 1.277 74 G CA -0.304 44.953 45.100 0.261 0.000 0.799 74 G HN 0.692 nan 8.290 nan 0.000 0.613 75 K N -0.231 120.236 120.400 0.113 0.000 2.579 75 K HA 0.806 5.127 4.320 0.001 0.000 0.284 75 K C -0.427 176.080 176.600 -0.155 0.000 0.990 75 K CA -1.032 55.127 56.287 -0.213 0.000 0.880 75 K CB 2.002 34.316 32.500 -0.310 0.000 1.488 75 K HN 1.425 nan 8.250 nan 0.000 0.425 76 W N -0.033 121.059 121.300 -0.348 0.000 2.988 76 W HA 0.667 5.328 4.660 0.002 0.000 0.355 76 W C -1.743 174.689 176.519 -0.146 0.000 1.233 76 W CA -0.578 56.627 57.345 -0.232 0.000 1.176 76 W CB 1.356 30.599 29.460 -0.363 0.000 1.477 76 W HN 0.793 nan 8.180 nan 0.000 0.582 77 E N 0.404 120.883 120.200 0.466 0.000 2.343 77 E HA 0.578 4.929 4.350 0.001 0.000 0.278 77 E C -0.791 176.090 176.600 0.469 0.000 0.910 77 E CA -0.441 56.191 56.400 0.387 0.000 0.757 77 E CB 2.532 32.382 29.700 0.250 0.000 1.218 77 E HN 0.840 nan 8.360 nan 0.000 0.435 78 G N 2.077 111.131 108.800 0.423 0.000 2.554 78 G HA2 0.406 4.366 3.960 0.001 0.000 0.306 78 G HA3 0.406 4.366 3.960 0.001 0.000 0.306 78 G C -1.554 173.474 174.900 0.214 0.000 1.320 78 G CA -0.740 44.523 45.100 0.271 0.000 0.800 78 G HN 0.401 nan 8.290 nan 0.000 0.481 79 E N 0.137 120.432 120.200 0.159 0.000 2.191 79 E HA 0.600 4.950 4.350 0.001 0.000 0.278 79 E C 0.616 177.315 176.600 0.164 0.000 0.972 79 E CA -0.621 55.868 56.400 0.149 0.000 0.804 79 E CB 2.135 31.914 29.700 0.132 0.000 1.110 79 E HN 0.422 nan 8.360 nan 0.000 0.394 80 L N 1.254 122.567 121.223 0.150 0.000 2.491 80 L HA 0.499 4.840 4.340 0.001 0.000 0.164 80 L C 0.755 177.725 176.870 0.168 0.000 0.979 80 L CA 0.381 55.306 54.840 0.141 0.000 1.124 80 L CB -0.200 41.923 42.059 0.106 0.000 1.685 80 L HN 0.753 nan 8.230 nan 0.000 0.467 81 G N -0.593 108.273 108.800 0.110 0.000 2.742 81 G HA2 0.034 3.994 3.960 0.001 0.000 0.686 81 G HA3 0.034 3.994 3.960 0.001 0.000 0.686 81 G C -0.544 174.399 174.900 0.072 0.000 1.220 81 G CA -0.387 44.742 45.100 0.047 0.000 0.783 81 G HN 0.785 nan 8.290 nan 0.000 0.646 82 T N -1.060 113.481 114.554 -0.022 0.000 2.897 82 T HA 0.847 5.197 4.350 0.001 0.000 0.278 82 T C -0.265 174.491 174.700 0.092 0.000 0.981 82 T CA 0.239 62.365 62.100 0.042 0.000 0.973 82 T CB 2.605 71.482 68.868 0.014 0.000 1.092 82 T HN 1.197 nan 8.240 nan 0.000 0.543 83 D N -1.268 119.210 120.400 0.129 0.000 2.926 83 D HA 0.198 4.838 4.640 0.001 0.000 0.282 83 D C -1.381 175.006 176.300 0.144 0.000 1.201 83 D CA -0.655 53.452 54.000 0.179 0.000 0.735 83 D CB 1.030 42.013 40.800 0.306 0.000 1.257 83 D HN 0.659 nan 8.370 nan 0.000 0.428 84 L N 1.239 122.545 121.223 0.137 0.000 2.319 84 L HA 0.528 4.869 4.340 0.001 0.000 0.280 84 L C -0.065 176.888 176.870 0.137 0.000 1.099 84 L CA -0.538 54.370 54.840 0.114 0.000 0.828 84 L CB 1.074 43.187 42.059 0.089 0.000 1.150 84 L HN 0.111 nan 8.230 nan 0.000 0.442 85 V N 2.248 122.261 119.914 0.164 0.000 2.823 85 V HA 0.665 4.786 4.120 0.001 0.000 0.312 85 V C -0.249 175.946 176.094 0.169 0.000 1.072 85 V CA -0.489 61.941 62.300 0.216 0.000 0.937 85 V CB 2.098 34.181 31.823 0.433 0.000 1.013 85 V HN 0.805 nan 8.190 nan 0.000 0.430 86 S N 2.239 118.021 115.700 0.136 0.000 2.570 86 S HA 0.747 5.218 4.470 0.001 0.000 0.270 86 S C -1.569 173.072 174.600 0.069 0.000 1.149 86 S CA -0.532 57.726 58.200 0.097 0.000 0.837 86 S CB 1.545 64.780 63.200 0.059 0.000 1.124 86 S HN 0.559 nan 8.310 nan 0.000 0.465 87 I N 3.879 124.484 120.570 0.059 0.000 2.464 87 I HA 0.319 4.490 4.170 0.001 0.000 0.277 87 I C -1.915 174.205 176.117 0.006 0.000 1.040 87 I CA -2.223 59.098 61.300 0.034 0.000 1.153 87 I CB 1.887 39.921 38.000 0.057 0.000 1.274 87 I HN 0.461 nan 8.210 nan 0.000 0.469 88 P HA -0.220 nan 4.420 nan 0.000 0.217 88 P C 0.810 177.975 177.300 -0.224 0.000 1.158 88 P CA 1.684 64.668 63.100 -0.194 0.000 0.887 88 P CB 0.044 31.547 31.700 -0.328 0.000 0.792 89 H N -1.855 117.245 119.070 0.050 0.000 2.524 89 H HA 0.430 4.986 4.556 0.001 0.000 0.299 89 H C 1.180 176.544 175.328 0.061 0.000 1.074 89 H CA 0.177 56.257 56.048 0.054 0.000 1.115 89 H CB -0.198 29.593 29.762 0.049 0.000 1.522 89 H HN 0.118 nan 8.280 nan 0.000 0.543 90 G N 1.213 110.094 108.800 0.134 0.000 2.990 90 G HA2 0.290 4.251 3.960 0.001 0.000 0.208 90 G HA3 0.290 4.251 3.960 0.001 0.000 0.208 90 G C -2.341 172.628 174.900 0.114 0.000 1.334 90 G CA -1.389 43.783 45.100 0.119 0.000 1.024 90 G HN -0.060 nan 8.290 nan 0.000 0.574 91 P HA 0.030 nan 4.420 nan 0.000 0.268 91 P C -0.617 176.729 177.300 0.076 0.000 1.204 91 P CA -0.285 62.877 63.100 0.103 0.000 0.768 91 P CB 0.692 32.444 31.700 0.085 0.000 0.842 92 N N 2.763 121.509 118.700 0.076 0.000 2.744 92 N HA 0.174 4.915 4.740 0.001 0.000 0.290 92 N C -0.795 174.739 175.510 0.041 0.000 1.206 92 N CA 0.335 53.418 53.050 0.055 0.000 1.119 92 N CB -0.677 37.843 38.487 0.056 0.000 1.449 92 N HN 0.221 nan 8.380 nan 0.000 0.514 93 V N 0.904 120.836 119.914 0.030 0.000 3.278 93 V HA 0.404 4.524 4.120 0.001 0.000 0.288 93 V C -0.974 175.124 176.094 0.006 0.000 1.514 93 V CA -0.583 61.725 62.300 0.012 0.000 1.051 93 V CB 2.349 34.169 31.823 -0.004 0.000 1.163 93 V HN 0.340 nan 8.190 nan 0.000 0.458 94 T N 2.650 117.201 114.554 -0.006 0.000 2.900 94 T HA 0.813 5.164 4.350 0.001 0.000 0.295 94 T C -0.949 173.733 174.700 -0.031 0.000 1.044 94 T CA -0.106 61.995 62.100 0.000 0.000 0.995 94 T CB 1.610 70.488 68.868 0.018 0.000 1.072 94 T HN 1.412 nan 8.240 nan 0.000 0.473 95 V N 0.766 120.660 119.914 -0.034 0.000 3.159 95 V HA 0.782 4.903 4.120 0.001 0.000 0.308 95 V C -1.099 174.980 176.094 -0.025 0.000 1.190 95 V CA -1.424 60.832 62.300 -0.075 0.000 1.037 95 V CB 2.229 33.940 31.823 -0.187 0.000 1.060 95 V HN 0.866 nan 8.190 nan 0.000 0.437 96 R N 1.764 122.247 120.500 -0.029 0.000 2.295 96 R HA 0.860 5.201 4.340 0.001 0.000 0.324 96 R C -0.470 175.839 176.300 0.015 0.000 0.968 96 R CA 0.270 56.382 56.100 0.021 0.000 0.837 96 R CB 1.243 31.552 30.300 0.015 0.000 1.133 96 R HN 1.387 nan 8.270 nan 0.000 0.450 97 A N 3.822 126.702 122.820 0.099 0.000 2.479 97 A HA 0.455 4.776 4.320 0.001 0.000 0.296 97 A C -1.119 176.583 177.584 0.196 0.000 1.121 97 A CA -1.107 51.013 52.037 0.138 0.000 0.743 97 A CB 1.336 20.460 19.000 0.206 0.000 1.323 97 A HN 0.806 nan 8.150 nan 0.000 0.415 98 N N 0.316 119.126 118.700 0.183 0.000 2.492 98 N HA 0.405 5.146 4.740 0.001 0.000 0.260 98 N C -0.805 174.794 175.510 0.149 0.000 1.215 98 N CA 0.616 53.754 53.050 0.148 0.000 0.923 98 N CB 0.643 39.207 38.487 0.128 0.000 1.092 98 N HN 0.528 nan 8.380 nan 0.000 0.448 99 I N 0.234 120.833 120.570 0.049 0.000 2.686 99 I HA 0.401 4.572 4.170 0.001 0.000 0.295 99 I C -0.499 175.592 176.117 -0.043 0.000 1.114 99 I CA -1.148 60.061 61.300 -0.152 0.000 1.038 99 I CB 2.116 39.947 38.000 -0.281 0.000 1.238 99 I HN 0.393 nan 8.210 nan 0.000 0.420 100 A N 4.252 127.003 122.820 -0.116 0.000 2.256 100 A HA 0.761 5.081 4.320 0.001 0.000 0.317 100 A C 0.167 177.691 177.584 -0.101 0.000 1.318 100 A CA -0.540 51.488 52.037 -0.015 0.000 0.894 100 A CB 0.754 19.811 19.000 0.093 0.000 1.165 100 A HN 0.815 nan 8.150 nan 0.000 0.525 101 A N 4.088 126.933 122.820 0.041 0.000 2.655 101 A HA 0.423 4.743 4.320 0.001 0.000 0.297 101 A C 0.277 177.865 177.584 0.007 0.000 1.461 101 A CA -0.168 51.904 52.037 0.058 0.000 1.146 101 A CB -0.914 18.142 19.000 0.094 0.000 1.108 101 A HN 0.769 nan 8.150 nan 0.000 0.550 102 I N 3.384 123.889 120.570 -0.108 0.000 2.691 102 I HA -0.062 4.108 4.170 0.001 0.000 0.288 102 I C 1.670 177.838 176.117 0.084 0.000 1.143 102 I CA 0.651 61.897 61.300 -0.090 0.000 1.364 102 I CB 0.258 38.126 38.000 -0.220 0.000 1.435 102 I HN 0.792 nan 8.210 nan 0.000 0.551 103 T N 1.375 115.999 114.554 0.117 0.000 3.015 103 T HA 0.196 4.547 4.350 0.001 0.000 0.250 103 T C 0.484 175.262 174.700 0.129 0.000 1.057 103 T CA -0.085 62.070 62.100 0.091 0.000 1.066 103 T CB 0.176 69.080 68.868 0.060 0.000 0.959 103 T HN 0.566 nan 8.240 nan 0.000 0.488 104 E N 1.849 122.161 120.200 0.187 0.000 2.265 104 E HA 0.524 4.874 4.350 0.001 0.000 0.262 104 E C -0.970 175.780 176.600 0.250 0.000 0.889 104 E CA -0.696 55.818 56.400 0.189 0.000 0.789 104 E CB 2.085 31.872 29.700 0.145 0.000 1.221 104 E HN 0.395 nan 8.360 nan 0.000 0.414 105 S N 1.973 117.828 115.700 0.259 0.000 2.759 105 S HA 0.747 5.218 4.470 0.001 0.000 0.310 105 S C -0.826 173.899 174.600 0.209 0.000 1.123 105 S CA -0.716 57.622 58.200 0.230 0.000 0.959 105 S CB 2.142 65.405 63.200 0.104 0.000 1.172 105 S HN 0.427 nan 8.310 nan 0.000 0.539 106 D N -0.353 120.168 120.400 0.202 0.000 2.369 106 D HA 0.236 4.876 4.640 0.001 0.000 0.212 106 D C -1.214 175.212 176.300 0.210 0.000 1.326 106 D CA -0.262 53.848 54.000 0.183 0.000 0.933 106 D CB 0.311 41.193 40.800 0.136 0.000 1.516 106 D HN 0.781 nan 8.370 nan 0.000 0.557 107 K N 1.765 122.298 120.400 0.223 0.000 3.088 107 K HA -0.258 4.063 4.320 0.001 0.000 0.273 107 K C 0.212 176.980 176.600 0.280 0.000 1.111 107 K CA 0.902 57.323 56.287 0.224 0.000 0.803 107 K CB -1.475 31.132 32.500 0.178 0.000 1.226 107 K HN 0.393 nan 8.250 nan 0.000 0.485 108 F N 0.101 120.091 119.950 0.067 0.000 2.490 108 F HA 0.301 4.829 4.527 0.001 0.000 0.280 108 F C 0.421 176.195 175.800 -0.043 0.000 1.030 108 F CA -0.176 57.830 58.000 0.011 0.000 1.367 108 F CB 0.571 39.514 39.000 -0.095 0.000 1.131 108 F HN -0.044 nan 8.300 nan 0.000 0.632 109 F N 2.875 122.790 119.950 -0.059 0.000 2.445 109 F HA 0.326 4.854 4.527 0.001 0.000 0.359 109 F C 0.070 175.732 175.800 -0.229 0.000 1.101 109 F CA -0.630 57.109 58.000 -0.436 0.000 1.177 109 F CB 0.431 39.135 39.000 -0.493 0.000 1.110 109 F HN -0.285 nan 8.300 nan 0.000 0.522 110 I N 2.939 123.299 120.570 -0.349 0.000 2.396 110 I HA 0.100 4.270 4.170 0.001 0.000 0.292 110 I C 0.162 175.873 176.117 -0.677 0.000 0.999 110 I CA -0.779 60.305 61.300 -0.360 0.000 1.310 110 I CB 0.961 38.806 38.000 -0.258 0.000 1.404 110 I HN 0.521 nan 8.210 nan 0.000 0.496 111 N N 4.396 122.409 118.700 -1.145 0.000 2.447 111 N HA 0.117 4.858 4.740 0.001 0.000 0.263 111 N C 0.930 176.048 175.510 -0.652 0.000 1.226 111 N CA 1.302 53.518 53.050 -1.391 0.000 0.906 111 N CB 0.565 38.099 38.487 -1.587 0.000 1.060 111 N HN 0.852 nan 8.380 nan 0.000 0.468 112 G N 2.128 110.612 108.800 -0.526 0.000 2.168 112 G HA2 -0.340 3.621 3.960 0.001 0.000 0.257 112 G HA3 -0.340 3.621 3.960 0.001 0.000 0.257 112 G C 1.013 175.718 174.900 -0.326 0.000 0.997 112 G CA 0.963 45.839 45.100 -0.373 0.000 0.708 112 G HN 0.955 nan 8.290 nan 0.000 0.520 113 S N -0.646 114.788 115.700 -0.443 0.000 2.447 113 S HA -0.076 4.395 4.470 0.001 0.000 0.233 113 S C 1.461 175.914 174.600 -0.247 0.000 1.006 113 S CA 1.526 59.508 58.200 -0.363 0.000 0.957 113 S CB -0.391 62.309 63.200 -0.834 0.000 0.773 113 S HN 1.573 nan 8.310 nan 0.000 0.507 114 N N -0.337 118.125 118.700 -0.396 0.000 2.980 114 N HA -0.134 4.607 4.740 0.001 0.000 0.219 114 N C -0.288 174.917 175.510 -0.508 0.000 0.883 114 N CA 1.103 53.940 53.050 -0.354 0.000 1.018 114 N CB -1.323 37.061 38.487 -0.171 0.000 1.041 114 N HN 0.846 nan 8.380 nan 0.000 0.592 115 W N 0.583 121.560 121.300 -0.539 0.000 2.719 115 W HA 0.675 5.336 4.660 0.001 0.000 0.352 115 W C -0.563 175.765 176.519 -0.319 0.000 1.085 115 W CA -0.463 56.575 57.345 -0.511 0.000 1.187 115 W CB 0.448 29.652 29.460 -0.427 0.000 1.417 115 W HN -0.036 nan 8.180 nan 0.000 0.557 116 E N 1.167 121.373 120.200 0.010 0.000 3.191 116 E HA 0.450 4.801 4.350 0.001 0.000 0.192 116 E C 0.142 176.855 176.600 0.189 0.000 0.972 116 E CA -0.220 56.083 56.400 -0.162 0.000 1.266 116 E CB 1.062 30.592 29.700 -0.284 0.000 1.076 116 E HN 0.724 nan 8.360 nan 0.000 0.462 117 G N 0.119 109.238 108.800 0.531 0.000 2.495 117 G HA2 0.617 4.578 3.960 0.001 0.000 0.294 117 G HA3 0.617 4.578 3.960 0.001 0.000 0.294 117 G C -1.833 173.325 174.900 0.430 0.000 1.397 117 G CA -0.712 44.671 45.100 0.471 0.000 0.790 117 G HN 0.108 nan 8.290 nan 0.000 0.486 118 I N -0.359 120.441 120.570 0.383 0.000 2.722 118 I HA 0.671 4.842 4.170 0.001 0.000 0.295 118 I C -1.687 174.576 176.117 0.243 0.000 1.161 118 I CA -1.231 60.223 61.300 0.257 0.000 1.032 118 I CB 2.157 40.409 38.000 0.421 0.000 1.244 118 I HN 0.520 nan 8.210 nan 0.000 0.421 119 L N 7.701 128.942 121.223 0.029 0.000 2.301 119 L HA 0.638 4.979 4.340 0.001 0.000 0.278 119 L C 0.090 176.919 176.870 -0.069 0.000 1.022 119 L CA -0.043 54.731 54.840 -0.110 0.000 0.854 119 L CB 1.025 42.824 42.059 -0.433 0.000 1.226 119 L HN 0.644 nan 8.230 nan 0.000 0.429 120 G N 5.212 114.056 108.800 0.073 0.000 2.346 120 G HA2 0.282 4.243 3.960 0.001 0.000 0.275 120 G HA3 0.282 4.243 3.960 0.001 0.000 0.275 120 G C 0.482 175.374 174.900 -0.013 0.000 1.190 120 G CA -0.270 44.875 45.100 0.076 0.000 1.015 120 G HN 0.760 nan 8.290 nan 0.000 0.441 121 L N 2.021 123.192 121.223 -0.087 0.000 2.640 121 L HA 0.253 4.593 4.340 0.001 0.000 0.230 121 L C 1.986 178.857 176.870 0.001 0.000 1.123 121 L CA -0.129 54.589 54.840 -0.204 0.000 0.900 121 L CB -0.042 41.706 42.059 -0.520 0.000 1.146 121 L HN 0.603 nan 8.230 nan 0.000 0.484 122 A N -0.643 122.215 122.820 0.063 0.000 2.256 122 A HA 0.276 4.597 4.320 0.001 0.000 0.276 122 A C -0.568 176.943 177.584 -0.121 0.000 1.259 122 A CA 0.044 52.083 52.037 0.002 0.000 0.813 122 A CB -0.040 18.953 19.000 -0.011 0.000 1.200 122 A HN 0.088 nan 8.150 nan 0.000 0.506 123 Y N -2.017 118.182 120.300 -0.170 0.000 2.326 123 Y HA 0.435 4.986 4.550 0.001 0.000 0.324 123 Y C 1.635 177.524 175.900 -0.018 0.000 1.291 123 Y CA 0.217 58.281 58.100 -0.061 0.000 1.348 123 Y CB 0.817 39.240 38.460 -0.062 0.000 1.294 123 Y HN 0.638 nan 8.280 nan 0.000 0.525 124 A N 0.429 123.359 122.820 0.184 0.000 2.019 124 A HA -0.210 4.111 4.320 0.001 0.000 0.219 124 A C 1.939 179.582 177.584 0.099 0.000 1.164 124 A CA 1.714 53.821 52.037 0.116 0.000 0.644 124 A CB -0.837 18.227 19.000 0.106 0.000 0.805 124 A HN 0.944 nan 8.150 nan 0.000 0.449 125 E N 0.110 120.386 120.200 0.126 0.000 2.339 125 E HA -0.193 4.157 4.350 0.001 0.000 0.201 125 E C 1.376 178.031 176.600 0.091 0.000 1.015 125 E CA 1.510 57.971 56.400 0.102 0.000 0.841 125 E CB -0.279 29.494 29.700 0.122 0.000 0.754 125 E HN 0.861 nan 8.360 nan 0.000 0.508 126 I N -3.635 116.965 120.570 0.050 0.000 4.147 126 I HA 0.422 4.593 4.170 0.001 0.000 0.329 126 I C 0.386 176.486 176.117 -0.027 0.000 1.424 126 I CA -0.609 60.680 61.300 -0.018 0.000 1.127 126 I CB 0.640 38.511 38.000 -0.214 0.000 1.128 126 I HN -0.093 nan 8.210 nan 0.000 0.417 127 A N 2.774 125.603 122.820 0.014 0.000 2.492 127 A HA 0.497 4.817 4.320 0.001 0.000 0.254 127 A C 0.199 177.793 177.584 0.016 0.000 1.091 127 A CA -0.181 51.873 52.037 0.029 0.000 0.768 127 A CB 0.194 19.230 19.000 0.060 0.000 1.028 127 A HN 0.341 nan 8.150 nan 0.000 0.498 128 R N 3.746 124.245 120.500 -0.002 0.000 2.536 128 R HA 0.333 4.674 4.340 0.001 0.000 0.279 128 R C -2.046 174.264 176.300 0.018 0.000 1.001 128 R CA -2.269 53.819 56.100 -0.020 0.000 1.027 128 R CB 0.283 30.523 30.300 -0.101 0.000 1.096 128 R HN 0.545 nan 8.270 nan 0.000 0.502 129 P HA -0.095 nan 4.420 nan 0.000 0.223 129 P C -0.759 176.548 177.300 0.012 0.000 1.151 129 P CA 1.133 64.238 63.100 0.009 0.000 0.787 129 P CB 0.378 32.090 31.700 0.021 0.000 0.788 130 D N -2.067 118.345 120.400 0.021 0.000 2.671 130 D HA 0.012 4.653 4.640 0.001 0.000 0.273 130 D C 0.268 176.587 176.300 0.032 0.000 1.264 130 D CA -0.683 53.331 54.000 0.023 0.000 0.788 130 D CB -0.331 40.481 40.800 0.021 0.000 1.324 130 D HN -0.235 nan 8.370 nan 0.000 0.424 131 D N -0.245 120.176 120.400 0.034 0.000 2.411 131 D HA -0.191 4.450 4.640 0.001 0.000 0.226 131 D C 1.040 177.366 176.300 0.043 0.000 0.988 131 D CA 1.040 55.066 54.000 0.044 0.000 0.938 131 D CB -0.260 40.566 40.800 0.043 0.000 0.883 131 D HN 0.317 nan 8.370 nan 0.000 0.525 132 S N -0.168 115.553 115.700 0.036 0.000 2.446 132 S HA -0.059 4.411 4.470 0.001 0.000 0.225 132 S C 1.063 175.687 174.600 0.040 0.000 1.016 132 S CA -0.455 57.764 58.200 0.033 0.000 0.943 132 S CB -0.386 62.830 63.200 0.027 0.000 0.786 132 S HN 0.180 nan 8.310 nan 0.000 0.508 133 L N 3.638 124.889 121.223 0.048 0.000 2.454 133 L HA 0.328 4.669 4.340 0.001 0.000 0.284 133 L C 0.269 177.181 176.870 0.070 0.000 1.139 133 L CA -0.232 54.645 54.840 0.060 0.000 0.911 133 L CB -0.569 41.532 42.059 0.071 0.000 1.262 133 L HN 0.321 nan 8.230 nan 0.000 0.453 134 E N 6.532 126.768 120.200 0.059 0.000 2.606 134 E HA 0.033 4.383 4.350 0.001 0.000 0.248 134 E C -2.112 174.538 176.600 0.083 0.000 1.005 134 E CA -1.277 55.157 56.400 0.056 0.000 0.946 134 E CB 0.485 30.202 29.700 0.028 0.000 0.928 134 E HN 0.439 nan 8.360 nan 0.000 0.494 135 P HA -0.068 nan 4.420 nan 0.000 0.269 135 P C 0.001 177.393 177.300 0.155 0.000 1.209 135 P CA -0.088 63.098 63.100 0.143 0.000 0.776 135 P CB 0.368 32.138 31.700 0.116 0.000 0.876 136 F N 3.059 123.061 119.950 0.086 0.000 2.045 136 F HA -0.310 4.217 4.527 0.001 0.000 0.297 136 F C 1.939 177.745 175.800 0.009 0.000 1.114 136 F CA 1.766 59.790 58.000 0.040 0.000 1.207 136 F CB -0.803 38.154 39.000 -0.071 0.000 0.964 136 F HN 0.226 nan 8.300 nan 0.000 0.486 137 F N 1.352 121.286 119.950 -0.027 0.000 2.161 137 F HA -0.212 4.316 4.527 0.001 0.000 0.300 137 F C 2.432 178.122 175.800 -0.183 0.000 1.089 137 F CA 2.060 59.963 58.000 -0.161 0.000 1.282 137 F CB -0.804 38.120 39.000 -0.127 0.000 1.010 137 F HN 0.063 nan 8.300 nan 0.000 0.485 138 D N -0.616 119.769 120.400 -0.025 0.000 2.097 138 D HA -0.155 4.486 4.640 0.001 0.000 0.195 138 D C 2.387 178.585 176.300 -0.170 0.000 0.989 138 D CA 1.719 55.674 54.000 -0.074 0.000 0.827 138 D CB -0.146 40.657 40.800 0.005 0.000 0.966 138 D HN 0.255 nan 8.370 nan 0.000 0.456 139 S N 1.116 116.701 115.700 -0.191 0.000 2.351 139 S HA -0.183 4.287 4.470 0.001 0.000 0.220 139 S C 2.000 176.410 174.600 -0.316 0.000 1.035 139 S CA 0.606 58.675 58.200 -0.218 0.000 1.031 139 S CB -0.534 62.537 63.200 -0.215 0.000 0.928 139 S HN 0.197 nan 8.310 nan 0.000 0.433 140 L N 2.140 123.063 121.223 -0.500 0.000 2.137 140 L HA -0.096 4.244 4.340 0.001 0.000 0.213 140 L C 2.022 178.636 176.870 -0.426 0.000 1.085 140 L CA 1.582 56.105 54.840 -0.528 0.000 0.760 140 L CB -0.594 41.029 42.059 -0.728 0.000 0.893 140 L HN 0.173 nan 8.230 nan 0.000 0.434 141 V N -0.845 118.808 119.914 -0.436 0.000 2.591 141 V HA -0.162 3.959 4.120 0.001 0.000 0.249 141 V C 2.443 178.412 176.094 -0.208 0.000 1.053 141 V CA 1.701 63.804 62.300 -0.327 0.000 1.068 141 V CB -0.582 31.057 31.823 -0.307 0.000 0.689 141 V HN 0.456 nan 8.190 nan 0.000 0.462 142 K N -0.576 119.713 120.400 -0.186 0.000 2.426 142 K HA 0.025 4.346 4.320 0.001 0.000 0.193 142 K C 1.847 178.359 176.600 -0.146 0.000 1.028 142 K CA 0.462 56.669 56.287 -0.134 0.000 1.047 142 K CB 0.222 32.663 32.500 -0.099 0.000 0.821 142 K HN 0.507 nan 8.250 nan 0.000 0.513 143 Q N -0.633 119.057 119.800 -0.184 0.000 2.316 143 Q HA 0.041 4.381 4.340 0.001 0.000 0.235 143 Q C 0.313 176.176 176.000 -0.227 0.000 0.863 143 Q CA 0.385 56.080 55.803 -0.180 0.000 0.939 143 Q CB 1.491 30.132 28.738 -0.162 0.000 1.108 143 Q HN 0.246 nan 8.270 nan 0.000 0.522 144 T N -3.244 111.157 114.554 -0.255 0.000 2.773 144 T HA 0.272 4.622 4.350 0.001 0.000 0.278 144 T C 0.252 174.755 174.700 -0.329 0.000 1.011 144 T CA -0.774 61.151 62.100 -0.293 0.000 1.014 144 T CB 1.009 69.768 68.868 -0.181 0.000 1.293 144 T HN 0.019 nan 8.240 nan 0.000 0.554 145 H N -0.406 118.635 119.070 -0.047 0.000 2.519 145 H HA 0.356 4.913 4.556 0.001 0.000 0.289 145 H C 0.140 175.453 175.328 -0.025 0.000 1.040 145 H CA -0.114 55.916 56.048 -0.029 0.000 1.165 145 H CB -0.221 29.536 29.762 -0.009 0.000 1.462 145 H HN 0.258 nan 8.280 nan 0.000 0.555 146 V N 3.880 123.801 119.914 0.010 0.000 2.479 146 V HA 0.037 4.158 4.120 0.001 0.000 0.281 146 V C -1.706 174.378 176.094 -0.016 0.000 1.031 146 V CA -1.147 61.148 62.300 -0.007 0.000 1.038 146 V CB 0.619 32.381 31.823 -0.102 0.000 0.981 146 V HN 0.137 nan 8.190 nan 0.000 0.478 147 P HA -0.004 nan 4.420 nan 0.000 0.266 147 P C -0.011 177.335 177.300 0.077 0.000 1.193 147 P CA -0.074 63.067 63.100 0.068 0.000 0.770 147 P CB 0.289 32.049 31.700 0.099 0.000 0.836 148 N N 2.765 121.522 118.700 0.096 0.000 3.178 148 N HA 0.239 4.979 4.740 0.001 0.000 0.300 148 N C -0.872 174.813 175.510 0.290 0.000 1.242 148 N CA 0.223 53.373 53.050 0.166 0.000 1.192 148 N CB -1.127 37.438 38.487 0.131 0.000 1.463 148 N HN 0.336 nan 8.380 nan 0.000 0.539 149 L N 1.202 122.664 121.223 0.399 0.000 2.794 149 L HA 0.630 4.970 4.340 0.001 0.000 0.261 149 L C -2.037 175.100 176.870 0.445 0.000 0.989 149 L CA -0.933 54.119 54.840 0.354 0.000 0.900 149 L CB 1.044 43.202 42.059 0.164 0.000 1.473 149 L HN 0.139 nan 8.230 nan 0.000 0.414 150 F N 0.740 120.717 119.950 0.046 0.000 2.665 150 F HA 0.842 5.370 4.527 0.001 0.000 0.308 150 F C -1.269 174.480 175.800 -0.086 0.000 1.112 150 F CA -0.148 57.817 58.000 -0.059 0.000 0.972 150 F CB 1.166 40.030 39.000 -0.226 0.000 1.295 150 F HN 0.544 nan 8.300 nan 0.000 0.440 151 S N 2.673 118.278 115.700 -0.158 0.000 2.677 151 S HA 0.934 5.404 4.470 0.001 0.000 0.304 151 S C -1.404 173.152 174.600 -0.073 0.000 1.108 151 S CA -0.930 57.085 58.200 -0.308 0.000 0.944 151 S CB 2.258 65.202 63.200 -0.428 0.000 1.127 151 S HN 0.903 nan 8.310 nan 0.000 0.511 152 L N 0.609 121.772 121.223 -0.100 0.000 2.445 152 L HA 0.569 4.910 4.340 0.001 0.000 0.262 152 L C -0.999 175.938 176.870 0.111 0.000 0.974 152 L CA -0.331 54.526 54.840 0.028 0.000 0.822 152 L CB 2.386 44.447 42.059 0.004 0.000 1.339 152 L HN 0.788 nan 8.230 nan 0.000 0.409 153 Q N 4.148 123.996 119.800 0.079 0.000 2.337 153 Q HA 0.500 4.841 4.340 0.001 0.000 0.260 153 Q C -1.960 173.979 176.000 -0.102 0.000 0.982 153 Q CA -0.512 55.330 55.803 0.065 0.000 0.734 153 Q CB 1.632 30.397 28.738 0.044 0.000 1.272 153 Q HN 0.583 nan 8.270 nan 0.000 0.461 154 L N 3.366 124.481 121.223 -0.180 0.000 2.282 154 L HA 0.587 4.928 4.340 0.001 0.000 0.288 154 L C -0.674 176.136 176.870 -0.100 0.000 1.033 154 L CA -0.811 53.807 54.840 -0.370 0.000 0.807 154 L CB 1.372 43.042 42.059 -0.648 0.000 1.209 154 L HN 0.626 nan 8.230 nan 0.000 0.423 155 c N 2.341 120.953 118.600 0.020 0.000 2.382 155 c HA 0.638 5.209 4.570 0.001 0.000 0.327 155 c C 1.378 175.544 174.090 0.127 0.000 1.250 155 c CA -0.771 55.592 56.329 0.057 0.000 1.707 155 c CB 0.802 43.326 42.510 0.023 0.000 2.272 155 c HN 1.018 nan 8.230 nan 0.000 0.506 156 G N 1.817 110.663 108.800 0.077 0.000 2.572 156 G HA2 0.443 4.404 3.960 0.001 0.000 0.144 156 G HA3 0.443 4.404 3.960 0.001 0.000 0.144 156 G C 0.355 175.276 174.900 0.035 0.000 1.747 156 G CA 0.715 45.858 45.100 0.071 0.000 1.007 156 G HN 1.129 nan 8.290 nan 0.000 0.452 169 S N -0.441 115.236 115.700 -0.037 0.000 2.593 169 S HA 0.698 5.169 4.470 0.001 0.000 0.269 169 S C 0.048 174.607 174.600 -0.069 0.000 1.334 169 S CA -0.077 58.094 58.200 -0.048 0.000 1.015 169 S CB 1.969 65.150 63.200 -0.031 0.000 0.912 169 S HN 1.333 nan 8.310 nan 0.000 0.541 170 V N 0.214 120.061 119.914 -0.112 0.000 3.078 170 V HA 0.874 4.995 4.120 0.001 0.000 0.311 170 V C 0.140 176.180 176.094 -0.089 0.000 1.138 170 V CA 0.104 62.332 62.300 -0.120 0.000 1.007 170 V CB 2.213 33.868 31.823 -0.281 0.000 1.045 170 V HN 1.320 nan 8.190 nan 0.000 0.432 171 G N 0.934 109.759 108.800 0.042 0.000 2.694 171 G HA2 0.892 4.853 3.960 0.001 0.000 0.290 171 G HA3 0.892 4.853 3.960 0.001 0.000 0.290 171 G C -0.513 174.495 174.900 0.180 0.000 1.386 171 G CA -0.174 44.965 45.100 0.066 0.000 0.872 171 G HN 1.554 nan 8.290 nan 0.000 0.475 172 G N -1.240 107.607 108.800 0.079 0.000 2.342 172 G HA2 0.695 4.656 3.960 0.001 0.000 0.297 172 G HA3 0.695 4.656 3.960 0.001 0.000 0.297 172 G C -0.948 173.935 174.900 -0.027 0.000 1.313 172 G CA 0.517 45.616 45.100 -0.001 0.000 0.830 172 G HN 1.863 nan 8.290 nan 0.000 0.506 173 S N -1.458 114.218 115.700 -0.040 0.000 2.536 173 S HA 0.716 5.187 4.470 0.001 0.000 0.271 173 S C -0.709 173.899 174.600 0.014 0.000 1.134 173 S CA -0.559 57.635 58.200 -0.010 0.000 0.897 173 S CB 1.902 65.103 63.200 0.001 0.000 1.094 173 S HN 1.284 nan 8.310 nan 0.000 0.473 174 M N 4.222 123.836 119.600 0.023 0.000 2.125 174 M HA 0.513 4.994 4.480 0.001 0.000 0.321 174 M C -1.796 174.539 176.300 0.059 0.000 0.983 174 M CA -0.873 54.454 55.300 0.046 0.000 0.934 174 M CB 0.637 33.244 32.600 0.010 0.000 1.542 174 M HN 0.654 nan 8.290 nan 0.000 0.424 175 I N 7.080 127.688 120.570 0.063 0.000 2.297 175 I HA 0.293 4.463 4.170 0.001 0.000 0.291 175 I C -0.196 175.917 176.117 -0.007 0.000 1.033 175 I CA -0.406 60.872 61.300 -0.038 0.000 1.253 175 I CB 0.307 38.230 38.000 -0.129 0.000 1.396 175 I HN 0.751 nan 8.210 nan 0.000 0.476 176 I N 5.577 126.158 120.570 0.019 0.000 2.301 176 I HA 0.356 4.526 4.170 0.001 0.000 0.292 176 I C 1.155 177.320 176.117 0.079 0.000 1.046 176 I CA 0.020 61.406 61.300 0.143 0.000 1.282 176 I CB 1.008 39.115 38.000 0.178 0.000 1.409 176 I HN 0.881 nan 8.210 nan 0.000 0.484 177 G N 4.094 112.984 108.800 0.150 0.000 2.141 177 G HA2 -0.088 3.872 3.960 0.001 0.000 0.231 177 G HA3 -0.088 3.872 3.960 0.001 0.000 0.231 177 G C 0.186 175.079 174.900 -0.012 0.000 0.984 177 G CA -0.241 44.917 45.100 0.096 0.000 0.660 177 G HN 1.131 nan 8.290 nan 0.000 0.525 178 G N -1.233 107.449 108.800 -0.197 0.000 2.495 178 G HA2 0.619 4.580 3.960 0.001 0.000 0.294 178 G HA3 0.619 4.580 3.960 0.001 0.000 0.294 178 G C -1.471 173.276 174.900 -0.255 0.000 1.397 178 G CA -0.507 44.430 45.100 -0.271 0.000 0.790 178 G HN 0.777 nan 8.290 nan 0.000 0.486 179 I N 1.167 121.750 120.570 0.022 0.000 2.418 179 I HA 0.281 4.452 4.170 0.001 0.000 0.287 179 I C -0.999 175.392 176.117 0.457 0.000 1.008 179 I CA -0.666 60.761 61.300 0.211 0.000 1.104 179 I CB 2.110 40.238 38.000 0.213 0.000 1.264 179 I HN 0.362 nan 8.210 nan 0.000 0.438 180 D N 5.039 125.720 120.400 0.467 0.000 2.316 180 D HA 0.042 4.683 4.640 0.001 0.000 0.245 180 D C 0.845 177.375 176.300 0.382 0.000 1.171 180 D CA -0.097 54.176 54.000 0.456 0.000 0.856 180 D CB 0.877 41.860 40.800 0.304 0.000 1.090 180 D HN 0.543 nan 8.370 nan 0.000 0.476 181 H N 1.822 121.046 119.070 0.257 0.000 2.560 181 H HA -0.097 4.459 4.556 0.001 0.000 0.283 181 H C 1.846 177.110 175.328 -0.106 0.000 1.028 181 H CA 1.708 57.826 56.048 0.116 0.000 1.221 181 H CB 0.488 30.278 29.762 0.047 0.000 1.363 181 H HN 0.315 nan 8.280 nan 0.000 0.594 182 S N -1.206 114.488 115.700 -0.009 0.000 2.548 182 S HA 0.049 4.520 4.470 0.001 0.000 0.215 182 S C 1.623 176.120 174.600 -0.171 0.000 0.976 182 S CA -0.131 58.005 58.200 -0.107 0.000 0.908 182 S CB -0.034 63.144 63.200 -0.036 0.000 0.781 182 S HN 0.385 nan 8.310 nan 0.000 0.519 183 L N 0.833 121.918 121.223 -0.230 0.000 2.599 183 L HA 0.303 4.644 4.340 0.001 0.000 0.230 183 L C 0.475 177.173 176.870 -0.287 0.000 1.141 183 L CA -0.089 54.520 54.840 -0.386 0.000 0.877 183 L CB -0.451 41.125 42.059 -0.805 0.000 1.009 183 L HN 0.602 nan 8.230 nan 0.000 0.447 184 Y N -2.429 117.655 120.300 -0.360 0.000 2.728 184 Y HA 0.700 5.251 4.550 0.001 0.000 0.330 184 Y C -0.429 175.384 175.900 -0.144 0.000 1.234 184 Y CA -1.513 56.480 58.100 -0.178 0.000 1.070 184 Y CB 0.995 39.432 38.460 -0.038 0.000 1.300 184 Y HN -0.121 nan 8.280 nan 0.000 0.467 185 T N -1.426 113.093 114.554 -0.057 0.000 2.883 185 T HA 0.752 5.102 4.350 0.001 0.000 0.296 185 T C 0.255 174.972 174.700 0.028 0.000 1.117 185 T CA -0.282 61.719 62.100 -0.166 0.000 1.006 185 T CB 1.044 69.873 68.868 -0.066 0.000 1.191 185 T HN 2.479 nan 8.240 nan 0.000 0.508 186 G N 1.256 110.050 108.800 -0.010 0.000 2.697 186 G HA2 -0.039 3.922 3.960 0.001 0.000 0.240 186 G HA3 -0.039 3.922 3.960 0.001 0.000 0.240 186 G C -0.137 174.862 174.900 0.165 0.000 1.346 186 G CA -0.260 44.892 45.100 0.088 0.000 0.887 186 G HN 1.330 nan 8.290 nan 0.000 0.569 187 S N -0.906 114.895 115.700 0.168 0.000 2.632 187 S HA 0.628 5.099 4.470 0.001 0.000 0.271 187 S C 0.433 175.065 174.600 0.053 0.000 1.260 187 S CA -0.479 57.779 58.200 0.096 0.000 1.010 187 S CB 1.402 64.577 63.200 -0.042 0.000 0.965 187 S HN 0.643 nan 8.310 nan 0.000 0.534 188 L N 1.744 122.882 121.223 -0.141 0.000 2.282 188 L HA 0.436 4.777 4.340 0.001 0.000 0.288 188 L C -1.398 175.121 176.870 -0.584 0.000 1.033 188 L CA -0.396 54.233 54.840 -0.353 0.000 0.807 188 L CB 0.779 42.562 42.059 -0.460 0.000 1.209 188 L HN 0.677 nan 8.230 nan 0.000 0.423 189 W N 3.076 123.995 121.300 -0.635 0.000 2.475 189 W HA 0.429 5.090 4.660 0.001 0.000 0.317 189 W C -0.857 175.134 176.519 -0.879 0.000 1.046 189 W CA -0.294 56.548 57.345 -0.838 0.000 1.215 189 W CB 1.084 29.618 29.460 -1.544 0.000 1.335 189 W HN 0.218 nan 8.180 nan 0.000 0.471 190 Y N 1.637 121.816 120.300 -0.202 0.000 2.341 190 Y HA 0.436 4.986 4.550 0.001 0.000 0.337 190 Y C 0.639 176.705 175.900 0.277 0.000 1.014 190 Y CA -0.937 57.166 58.100 0.005 0.000 1.111 190 Y CB 1.735 40.173 38.460 -0.037 0.000 1.194 190 Y HN 0.162 nan 8.280 nan 0.000 0.462 191 T N 6.267 121.141 114.554 0.534 0.000 2.795 191 T HA 0.388 4.739 4.350 0.001 0.000 0.282 191 T C -2.711 172.174 174.700 0.308 0.000 0.980 191 T CA -2.519 59.874 62.100 0.488 0.000 1.012 191 T CB 0.570 69.686 68.868 0.414 0.000 0.936 191 T HN 0.337 nan 8.240 nan 0.000 0.457 192 P HA 0.167 nan 4.420 nan 0.000 0.268 192 P C -0.314 177.090 177.300 0.173 0.000 1.204 192 P CA -0.104 63.105 63.100 0.181 0.000 0.768 192 P CB 0.489 32.277 31.700 0.146 0.000 0.842 193 I N 3.778 124.450 120.570 0.171 0.000 2.416 193 I HA 0.147 4.317 4.170 0.001 0.000 0.288 193 I C 2.143 178.336 176.117 0.127 0.000 1.051 193 I CA -0.255 61.151 61.300 0.177 0.000 1.375 193 I CB 0.768 38.888 38.000 0.201 0.000 1.407 193 I HN 0.467 nan 8.210 nan 0.000 0.516 194 R N 5.601 126.186 120.500 0.142 0.000 2.065 194 R HA 0.088 4.429 4.340 0.001 0.000 0.224 194 R C 0.841 177.194 176.300 0.088 0.000 1.161 194 R CA 0.945 57.116 56.100 0.118 0.000 0.923 194 R CB 0.275 30.664 30.300 0.147 0.000 0.822 194 R HN 0.540 nan 8.270 nan 0.000 0.437 195 R N 0.832 121.428 120.500 0.160 0.000 2.562 195 R HA 0.136 4.477 4.340 0.001 0.000 0.298 195 R C -1.045 175.362 176.300 0.179 0.000 0.961 195 R CA -0.318 55.848 56.100 0.111 0.000 0.881 195 R CB 1.617 31.911 30.300 -0.011 0.000 1.159 195 R HN 0.276 nan 8.270 nan 0.000 0.450 196 E N 5.250 125.387 120.200 -0.104 0.000 1.892 196 E HA 0.029 4.380 4.350 0.001 0.000 0.271 196 E C -0.093 176.441 176.600 -0.112 0.000 1.146 196 E CA -0.088 55.989 56.400 -0.537 0.000 1.096 196 E CB 0.221 29.389 29.700 -0.888 0.000 1.155 196 E HN 0.613 nan 8.360 nan 0.000 0.458 197 W N 0.735 121.900 121.300 -0.225 0.000 4.417 197 W HA 0.212 4.872 4.660 0.001 0.000 0.180 197 W C -0.436 175.980 176.519 -0.172 0.000 1.106 197 W CA -0.075 57.195 57.345 -0.125 0.000 1.666 197 W CB 0.082 29.506 29.460 -0.060 0.000 0.608 197 W HN 0.038 nan 8.180 nan 0.000 0.974 198 Y N -0.359 119.627 120.300 -0.522 0.000 2.662 198 Y HA 0.443 4.994 4.550 0.001 0.000 0.335 198 Y C -0.663 175.112 175.900 -0.209 0.000 1.066 198 Y CA -1.520 56.290 58.100 -0.482 0.000 1.116 198 Y CB 1.143 39.063 38.460 -0.899 0.000 1.308 198 Y HN -0.278 nan 8.280 nan 0.000 0.502 199 Y N 0.976 121.438 120.300 0.270 0.000 2.826 199 Y HA 0.130 4.681 4.550 0.001 0.000 0.371 199 Y C 0.445 176.472 175.900 0.212 0.000 1.252 199 Y CA -0.390 57.900 58.100 0.317 0.000 1.813 199 Y CB -0.084 38.645 38.460 0.449 0.000 1.913 199 Y HN 0.397 nan 8.280 nan 0.000 0.447 200 E N 1.698 122.048 120.200 0.251 0.000 2.384 200 E HA 0.316 4.667 4.350 0.001 0.000 0.266 200 E C -0.593 176.140 176.600 0.220 0.000 1.012 200 E CA -0.324 56.205 56.400 0.215 0.000 0.901 200 E CB 0.745 30.626 29.700 0.303 0.000 0.967 200 E HN 0.302 nan 8.360 nan 0.000 0.435 201 V N 1.623 121.642 119.914 0.174 0.000 3.155 201 V HA 0.573 4.694 4.120 0.001 0.000 0.313 201 V C -0.615 175.545 176.094 0.110 0.000 1.162 201 V CA -1.133 61.254 62.300 0.145 0.000 1.048 201 V CB 1.826 33.727 31.823 0.130 0.000 1.092 201 V HN 0.538 nan 8.190 nan 0.000 0.447 202 I N 2.355 122.971 120.570 0.077 0.000 2.382 202 I HA 0.478 4.649 4.170 0.001 0.000 0.285 202 I C -0.228 175.894 176.117 0.007 0.000 1.007 202 I CA -0.675 60.663 61.300 0.063 0.000 1.142 202 I CB 1.187 39.231 38.000 0.073 0.000 1.289 202 I HN 0.576 nan 8.210 nan 0.000 0.453 203 I N 6.772 127.351 120.570 0.016 0.000 2.352 203 I HA 0.100 4.271 4.170 0.001 0.000 0.290 203 I C 1.273 177.410 176.117 0.032 0.000 1.036 203 I CA -0.186 61.093 61.300 -0.035 0.000 1.336 203 I CB 1.336 39.311 38.000 -0.042 0.000 1.407 203 I HN 0.449 nan 8.210 nan 0.000 0.497 204 V N 3.012 122.917 119.914 -0.015 0.000 3.578 204 V HA 0.402 4.522 4.120 0.001 0.000 0.290 204 V C 0.478 176.567 176.094 -0.007 0.000 1.376 204 V CA -0.052 62.261 62.300 0.022 0.000 1.083 204 V CB -0.325 31.491 31.823 -0.012 0.000 0.911 204 V HN 0.906 nan 8.190 nan 0.000 0.433 205 R N -0.360 120.081 120.500 -0.098 0.000 2.858 205 R HA 0.582 4.923 4.340 0.001 0.000 0.252 205 R C -2.514 173.596 176.300 -0.316 0.000 1.063 205 R CA -0.365 55.608 56.100 -0.212 0.000 0.955 205 R CB 2.250 32.249 30.300 -0.502 0.000 1.259 205 R HN 0.047 nan 8.270 nan 0.000 0.477 206 V N 2.775 122.439 119.914 -0.418 0.000 2.680 206 V HA 0.552 4.673 4.120 0.001 0.000 0.309 206 V C -0.520 175.482 176.094 -0.154 0.000 1.052 206 V CA -0.683 61.394 62.300 -0.373 0.000 0.908 206 V CB 1.995 33.433 31.823 -0.641 0.000 1.001 206 V HN 0.766 nan 8.190 nan 0.000 0.431 207 E N 3.386 123.545 120.200 -0.068 0.000 2.293 207 E HA 0.574 4.924 4.350 0.001 0.000 0.270 207 E C -1.507 175.091 176.600 -0.003 0.000 0.879 207 E CA -0.735 55.654 56.400 -0.018 0.000 0.756 207 E CB 2.512 32.237 29.700 0.041 0.000 1.208 207 E HN 0.419 nan 8.360 nan 0.000 0.428 208 I N 3.564 124.141 120.570 0.011 0.000 2.464 208 I HA 0.201 4.372 4.170 0.001 0.000 0.277 208 I C -0.246 175.903 176.117 0.053 0.000 1.040 208 I CA -0.485 60.838 61.300 0.037 0.000 1.153 208 I CB 0.521 38.538 38.000 0.028 0.000 1.274 208 I HN 0.633 nan 8.210 nan 0.000 0.469 209 N N 4.869 123.612 118.700 0.073 0.000 2.738 209 N HA -0.200 4.541 4.740 0.001 0.000 0.249 209 N C 1.165 176.705 175.510 0.050 0.000 1.047 209 N CA 1.338 54.433 53.050 0.074 0.000 0.707 209 N CB -0.695 37.843 38.487 0.084 0.000 0.937 209 N HN 1.078 nan 8.380 nan 0.000 0.545 210 G N -0.896 107.929 108.800 0.042 0.000 2.320 210 G HA2 -0.397 3.564 3.960 0.001 0.000 0.242 210 G HA3 -0.397 3.564 3.960 0.001 0.000 0.242 210 G C 0.033 174.941 174.900 0.014 0.000 1.033 210 G CA 0.593 45.712 45.100 0.032 0.000 0.620 210 G HN 0.697 nan 8.290 nan 0.000 0.517 211 Q N 1.616 121.424 119.800 0.012 0.000 2.286 211 Q HA 0.405 4.745 4.340 0.001 0.000 0.265 211 Q C -0.055 175.938 176.000 -0.011 0.000 1.080 211 Q CA -0.229 55.574 55.803 -0.000 0.000 0.906 211 Q CB 0.321 29.060 28.738 0.002 0.000 1.227 211 Q HN 0.356 nan 8.270 nan 0.000 0.409 212 D N 3.554 123.939 120.400 -0.026 0.000 2.493 212 D HA -0.125 4.516 4.640 0.001 0.000 0.240 212 D C 0.640 176.936 176.300 -0.007 0.000 1.142 212 D CA 0.021 53.998 54.000 -0.037 0.000 0.872 212 D CB 0.840 41.605 40.800 -0.059 0.000 1.173 212 D HN 0.605 nan 8.370 nan 0.000 0.467 213 L N 3.812 125.047 121.223 0.019 0.000 2.265 213 L HA -0.009 4.332 4.340 0.001 0.000 0.215 213 L C 1.198 178.108 176.870 0.066 0.000 1.117 213 L CA 1.130 56.010 54.840 0.066 0.000 0.782 213 L CB -0.838 41.312 42.059 0.152 0.000 0.914 213 L HN 0.717 nan 8.230 nan 0.000 0.441 214 K N 0.038 120.470 120.400 0.052 0.000 3.393 214 K HA -0.216 4.104 4.320 0.001 0.000 0.272 214 K C -0.441 176.152 176.600 -0.012 0.000 1.004 214 K CA 0.532 56.825 56.287 0.010 0.000 0.764 214 K CB -0.939 31.555 32.500 -0.011 0.000 1.373 214 K HN 0.329 nan 8.250 nan 0.000 0.458 215 M N -0.096 119.491 119.600 -0.022 0.000 2.658 215 M HA 0.210 4.691 4.480 0.001 0.000 0.295 215 M C -0.311 175.819 176.300 -0.282 0.000 1.248 215 M CA -0.934 54.256 55.300 -0.183 0.000 0.843 215 M CB 1.562 33.976 32.600 -0.311 0.000 1.749 215 M HN 0.031 nan 8.290 nan 0.000 0.464 216 D N 1.462 121.682 120.400 -0.300 0.000 2.358 216 D HA 0.059 4.700 4.640 0.001 0.000 0.258 216 D C 1.232 177.295 176.300 -0.396 0.000 1.223 216 D CA -0.080 53.770 54.000 -0.250 0.000 0.886 216 D CB 1.042 41.730 40.800 -0.186 0.000 1.120 216 D HN 0.879 nan 8.370 nan 0.000 0.482 217 c N 4.041 122.499 118.600 -0.237 0.000 2.396 217 c HA -0.172 4.399 4.570 0.001 0.000 0.279 217 c C 2.281 176.321 174.090 -0.082 0.000 1.229 217 c CA 0.358 56.638 56.329 -0.082 0.000 1.801 217 c CB -0.732 41.849 42.510 0.119 0.000 2.050 217 c HN 0.667 nan 8.230 nan 0.000 0.491 218 K N 0.634 120.979 120.400 -0.092 0.000 2.074 218 K HA -0.155 4.166 4.320 0.001 0.000 0.209 218 K C 2.223 178.787 176.600 -0.060 0.000 1.048 218 K CA 1.943 58.215 56.287 -0.025 0.000 0.926 218 K CB -0.182 32.297 32.500 -0.034 0.000 0.713 218 K HN 0.575 nan 8.250 nan 0.000 0.444 219 E N -0.183 119.887 120.200 -0.216 0.000 2.204 219 E HA -0.185 4.166 4.350 0.001 0.000 0.195 219 E C 1.678 178.263 176.600 -0.025 0.000 0.990 219 E CA 1.200 57.487 56.400 -0.188 0.000 0.821 219 E CB -0.215 29.302 29.700 -0.305 0.000 0.750 219 E HN 0.566 nan 8.360 nan 0.000 0.477 220 Y N 0.616 120.940 120.300 0.040 0.000 2.571 220 Y HA -0.008 4.543 4.550 0.002 0.000 0.294 220 Y C 0.857 176.795 175.900 0.064 0.000 1.141 220 Y CA 0.096 58.221 58.100 0.042 0.000 1.308 220 Y CB 0.301 38.769 38.460 0.012 0.000 1.002 220 Y HN -0.030 nan 8.280 nan 0.000 0.551 221 N N -0.610 118.224 118.700 0.224 0.000 2.599 221 N HA 0.028 4.769 4.740 0.001 0.000 0.309 221 N C -1.613 174.045 175.510 0.248 0.000 1.743 221 N CA -0.132 53.040 53.050 0.205 0.000 0.918 221 N CB 0.262 38.868 38.487 0.197 0.000 1.339 221 N HN 0.153 nan 8.380 nan 0.000 0.493 222 Y N 2.400 122.727 120.300 0.046 0.000 2.328 222 Y HA 0.201 4.751 4.550 0.001 0.000 0.333 222 Y C 0.748 176.657 175.900 0.016 0.000 0.958 222 Y CA -1.411 56.667 58.100 -0.037 0.000 1.167 222 Y CB 0.803 39.145 38.460 -0.196 0.000 1.151 222 Y HN 0.097 nan 8.280 nan 0.000 0.470 223 D N 4.217 124.389 120.400 -0.379 0.000 2.328 223 D HA 0.086 4.726 4.640 0.001 0.000 0.221 223 D C -0.569 175.914 176.300 0.306 0.000 1.072 223 D CA 0.128 54.167 54.000 0.066 0.000 0.850 223 D CB 0.363 41.241 40.800 0.129 0.000 0.922 223 D HN 0.649 nan 8.370 nan 0.000 0.516 224 K N -2.146 118.349 120.400 0.159 0.000 2.772 224 K HA 0.430 4.751 4.320 0.001 0.000 0.292 224 K C -1.699 174.949 176.600 0.079 0.000 1.049 224 K CA -0.894 55.495 56.287 0.170 0.000 0.846 224 K CB 0.866 33.492 32.500 0.211 0.000 1.514 224 K HN -0.185 nan 8.250 nan 0.000 0.373 225 S N 0.970 116.724 115.700 0.089 0.000 2.552 225 S HA 0.672 5.143 4.470 0.001 0.000 0.314 225 S C -0.588 174.037 174.600 0.043 0.000 1.099 225 S CA -0.837 57.396 58.200 0.055 0.000 1.070 225 S CB 0.304 63.550 63.200 0.077 0.000 0.998 225 S HN 0.554 nan 8.310 nan 0.000 0.474 226 I N -0.455 120.118 120.570 0.004 0.000 2.934 226 I HA 0.757 4.927 4.170 0.001 0.000 0.306 226 I C -1.175 175.005 176.117 0.104 0.000 1.110 226 I CA -1.316 60.010 61.300 0.043 0.000 1.019 226 I CB 1.894 39.842 38.000 -0.086 0.000 1.227 226 I HN 0.213 nan 8.210 nan 0.000 0.434 227 V N 2.781 122.816 119.914 0.201 0.000 2.348 227 V HA 0.325 4.445 4.120 0.001 0.000 0.270 227 V C -0.838 175.396 176.094 0.233 0.000 1.037 227 V CA 0.106 62.535 62.300 0.216 0.000 0.872 227 V CB 0.651 32.615 31.823 0.235 0.000 1.002 227 V HN 0.775 nan 8.190 nan 0.000 0.464 228 D N 2.849 123.342 120.400 0.155 0.000 2.471 228 D HA 0.299 4.940 4.640 0.001 0.000 0.245 228 D C 1.139 177.489 176.300 0.083 0.000 1.116 228 D CA -0.137 53.937 54.000 0.123 0.000 0.853 228 D CB 1.904 42.758 40.800 0.091 0.000 1.123 228 D HN 0.459 nan 8.370 nan 0.000 0.540 229 S N 1.597 117.328 115.700 0.053 0.000 2.507 229 S HA -0.004 4.466 4.470 0.001 0.000 0.235 229 S C 1.883 176.493 174.600 0.016 0.000 0.988 229 S CA 0.399 58.609 58.200 0.017 0.000 0.944 229 S CB 0.087 63.259 63.200 -0.046 0.000 0.762 229 S HN 0.472 nan 8.310 nan 0.000 0.526 230 G N 0.676 109.476 108.800 -0.000 0.000 2.813 230 G HA2 0.214 4.175 3.960 0.001 0.000 0.209 230 G HA3 0.214 4.175 3.960 0.001 0.000 0.209 230 G C 0.264 175.163 174.900 -0.002 0.000 1.150 230 G CA 0.090 45.170 45.100 -0.034 0.000 0.785 230 G HN 0.487 nan 8.290 nan 0.000 0.535 231 T N 0.191 114.762 114.554 0.029 0.000 2.867 231 T HA 0.400 4.751 4.350 0.001 0.000 0.282 231 T C 1.252 175.979 174.700 0.045 0.000 1.000 231 T CA -0.313 61.806 62.100 0.032 0.000 1.042 231 T CB 1.973 70.860 68.868 0.032 0.000 0.973 231 T HN -0.035 nan 8.240 nan 0.000 0.465 232 T N 2.700 117.276 114.554 0.035 0.000 2.781 232 T HA 0.046 4.397 4.350 0.001 0.000 0.252 232 T C 1.078 175.798 174.700 0.032 0.000 1.039 232 T CA 0.576 62.700 62.100 0.040 0.000 1.147 232 T CB -0.061 68.823 68.868 0.026 0.000 0.865 232 T HN 0.397 nan 8.240 nan 0.000 0.423 233 N N 0.869 119.573 118.700 0.007 0.000 2.418 233 N HA 0.432 5.173 4.740 0.001 0.000 0.283 233 N C -0.808 174.698 175.510 -0.006 0.000 1.267 233 N CA -0.742 52.297 53.050 -0.018 0.000 0.975 233 N CB 0.104 38.558 38.487 -0.055 0.000 1.167 233 N HN 0.090 nan 8.380 nan 0.000 0.581 234 L N 1.061 122.269 121.223 -0.026 0.000 2.264 234 L HA 0.402 4.742 4.340 0.001 0.000 0.289 234 L C -0.672 176.199 176.870 0.003 0.000 1.044 234 L CA -0.356 54.485 54.840 0.002 0.000 0.807 234 L CB 0.249 42.309 42.059 0.002 0.000 1.192 234 L HN 0.236 nan 8.230 nan 0.000 0.425 235 R N 6.121 126.627 120.500 0.010 0.000 2.229 235 R HA 0.653 4.993 4.340 0.001 0.000 0.328 235 R C -1.281 175.041 176.300 0.038 0.000 1.009 235 R CA -0.447 55.654 56.100 0.002 0.000 0.864 235 R CB 0.887 31.177 30.300 -0.017 0.000 1.085 235 R HN 0.683 nan 8.270 nan 0.000 0.453 236 L N 4.810 126.075 121.223 0.070 0.000 2.431 236 L HA 0.493 4.834 4.340 0.001 0.000 0.266 236 L C -2.164 174.788 176.870 0.136 0.000 0.978 236 L CA -2.195 52.725 54.840 0.133 0.000 0.822 236 L CB 2.923 45.115 42.059 0.222 0.000 1.310 236 L HN 0.341 nan 8.230 nan 0.000 0.409 237 P HA -0.075 nan 4.420 nan 0.000 0.266 237 P C 0.183 177.595 177.300 0.187 0.000 1.193 237 P CA -0.078 63.104 63.100 0.136 0.000 0.770 237 P CB 1.013 32.822 31.700 0.181 0.000 0.836 238 K N 3.006 123.499 120.400 0.156 0.000 2.071 238 K HA -0.269 4.052 4.320 0.001 0.000 0.217 238 K C 1.965 178.694 176.600 0.214 0.000 1.054 238 K CA 2.271 58.674 56.287 0.192 0.000 0.937 238 K CB -0.281 32.298 32.500 0.131 0.000 0.719 238 K HN 0.313 nan 8.250 nan 0.000 0.454 239 K N 0.169 120.655 120.400 0.142 0.000 2.001 239 K HA -0.161 4.159 4.320 0.001 0.000 0.214 239 K C 2.071 178.734 176.600 0.104 0.000 1.050 239 K CA 2.007 58.346 56.287 0.086 0.000 0.934 239 K CB -0.161 32.351 32.500 0.020 0.000 0.718 239 K HN 0.086 nan 8.250 nan 0.000 0.443 240 V N 1.144 121.144 119.914 0.143 0.000 2.287 240 V HA -0.256 3.865 4.120 0.001 0.000 0.248 240 V C 2.118 178.320 176.094 0.181 0.000 1.053 240 V CA 2.060 64.475 62.300 0.192 0.000 1.027 240 V CB -0.655 31.339 31.823 0.285 0.000 0.646 240 V HN 0.361 nan 8.190 nan 0.000 0.447 241 F N 1.352 121.361 119.950 0.097 0.000 2.120 241 F HA -0.225 4.302 4.527 0.001 0.000 0.300 241 F C 2.346 178.200 175.800 0.090 0.000 1.095 241 F CA 2.213 60.272 58.000 0.097 0.000 1.249 241 F CB -0.339 38.718 39.000 0.095 0.000 0.995 241 F HN 0.261 nan 8.300 nan 0.000 0.480 242 E N 0.391 120.591 120.200 -0.000 0.000 2.038 242 E HA -0.244 4.106 4.350 0.001 0.000 0.195 242 E C 2.445 178.957 176.600 -0.147 0.000 1.000 242 E CA 1.247 57.592 56.400 -0.091 0.000 0.803 242 E CB -0.640 29.082 29.700 0.036 0.000 0.750 242 E HN 0.500 nan 8.360 nan 0.000 0.448 243 A N 1.661 124.442 122.820 -0.065 0.000 1.892 243 A HA -0.210 4.111 4.320 0.001 0.000 0.218 243 A C 2.445 179.976 177.584 -0.088 0.000 1.188 243 A CA 2.094 54.098 52.037 -0.055 0.000 0.631 243 A CB -0.900 18.103 19.000 0.006 0.000 0.822 243 A HN 0.313 nan 8.150 nan 0.000 0.447 244 A N -0.632 122.133 122.820 -0.092 0.000 1.883 244 A HA -0.043 4.277 4.320 0.001 0.000 0.217 244 A C 2.196 179.687 177.584 -0.154 0.000 1.186 244 A CA 1.928 53.909 52.037 -0.093 0.000 0.624 244 A CB -1.061 17.904 19.000 -0.058 0.000 0.822 244 A HN 0.518 nan 8.150 nan 0.000 0.444 245 V N 0.283 120.009 119.914 -0.312 0.000 2.594 245 V HA -0.259 3.862 4.120 0.001 0.000 0.253 245 V C 2.454 178.329 176.094 -0.363 0.000 1.069 245 V CA 2.324 64.415 62.300 -0.348 0.000 1.082 245 V CB -0.732 30.776 31.823 -0.524 0.000 0.680 245 V HN 0.681 nan 8.190 nan 0.000 0.469 246 K N 0.158 120.395 120.400 -0.271 0.000 1.991 246 K HA -0.172 4.148 4.320 0.001 0.000 0.207 246 K C 2.553 179.035 176.600 -0.197 0.000 1.045 246 K CA 1.640 57.784 56.287 -0.238 0.000 0.937 246 K CB -0.364 32.041 32.500 -0.158 0.000 0.720 246 K HN 0.363 nan 8.250 nan 0.000 0.438 247 S N 0.744 116.367 115.700 -0.127 0.000 2.370 247 S HA -0.121 4.350 4.470 0.001 0.000 0.226 247 S C 1.946 176.516 174.600 -0.051 0.000 1.033 247 S CA 1.313 59.469 58.200 -0.073 0.000 1.011 247 S CB -0.324 62.854 63.200 -0.037 0.000 0.852 247 S HN 0.363 nan 8.310 nan 0.000 0.457 248 I N 0.715 121.258 120.570 -0.045 0.000 2.361 248 I HA -0.158 4.013 4.170 0.001 0.000 0.251 248 I C 2.621 178.738 176.117 0.000 0.000 1.133 248 I CA 1.128 62.472 61.300 0.074 0.000 1.413 248 I CB -0.294 37.829 38.000 0.206 0.000 1.073 248 I HN 0.301 nan 8.210 nan 0.000 0.424 249 K N 0.920 121.136 120.400 -0.307 0.000 2.025 249 K HA -0.108 4.212 4.320 0.001 0.000 0.207 249 K C 2.314 178.814 176.600 -0.166 0.000 1.049 249 K CA 1.450 57.475 56.287 -0.436 0.000 0.933 249 K CB -0.172 31.934 32.500 -0.656 0.000 0.714 249 K HN 0.267 nan 8.250 nan 0.000 0.438 250 A N 1.358 124.095 122.820 -0.139 0.000 1.902 250 A HA -0.123 4.198 4.320 0.001 0.000 0.217 250 A C 2.328 179.887 177.584 -0.042 0.000 1.181 250 A CA 1.876 53.862 52.037 -0.084 0.000 0.623 250 A CB -0.699 18.256 19.000 -0.075 0.000 0.818 250 A HN 0.358 nan 8.150 nan 0.000 0.443 251 A N 0.180 122.995 122.820 -0.010 0.000 1.940 251 A HA -0.068 4.253 4.320 0.001 0.000 0.219 251 A C 2.149 179.740 177.584 0.011 0.000 1.176 251 A CA 2.114 54.166 52.037 0.024 0.000 0.631 251 A CB -0.719 18.327 19.000 0.077 0.000 0.814 251 A HN 1.018 nan 8.150 nan 0.000 0.446 252 S N -1.068 114.639 115.700 0.012 0.000 2.582 252 S HA 0.174 4.645 4.470 0.001 0.000 0.234 252 S C 1.326 175.886 174.600 -0.066 0.000 0.961 252 S CA 0.583 58.742 58.200 -0.068 0.000 0.953 252 S CB 0.056 63.176 63.200 -0.134 0.000 0.800 252 S HN 0.449 nan 8.310 nan 0.000 0.471 253 S N 2.920 118.585 115.700 -0.058 0.000 2.413 253 S HA -0.213 4.258 4.470 0.001 0.000 0.237 253 S C 2.023 176.560 174.600 -0.105 0.000 1.044 253 S CA 2.245 60.398 58.200 -0.080 0.000 1.024 253 S CB -1.214 61.945 63.200 -0.068 0.000 0.829 253 S HN 0.868 nan 8.310 nan 0.000 0.475 254 T N -0.928 113.568 114.554 -0.096 0.000 2.918 254 T HA -0.023 4.328 4.350 0.001 0.000 0.271 254 T C 0.617 175.238 174.700 -0.131 0.000 1.104 254 T CA 1.015 63.059 62.100 -0.094 0.000 1.114 254 T CB -0.245 68.579 68.868 -0.074 0.000 0.855 254 T HN 0.569 nan 8.240 nan 0.000 0.518 255 E N -0.077 119.997 120.200 -0.210 0.000 2.275 255 E HA 0.523 4.873 4.350 0.001 0.000 0.270 255 E C -1.542 174.643 176.600 -0.692 0.000 0.882 255 E CA -0.877 55.304 56.400 -0.365 0.000 0.758 255 E CB 1.376 30.916 29.700 -0.266 0.000 1.195 255 E HN -0.067 nan 8.360 nan 0.000 0.419 256 K N 2.616 122.631 120.400 -0.642 0.000 2.206 256 K HA 0.485 4.806 4.320 0.001 0.000 0.264 256 K C -1.410 174.783 176.600 -0.679 0.000 0.967 256 K CA -0.227 55.725 56.287 -0.558 0.000 0.844 256 K CB 0.670 33.037 32.500 -0.221 0.000 1.099 256 K HN 0.246 nan 8.250 nan 0.000 0.441 257 F N 3.129 123.144 119.950 0.110 0.000 2.561 257 F HA 0.521 5.048 4.527 0.001 0.000 0.321 257 F C -1.646 174.242 175.800 0.147 0.000 1.065 257 F CA -2.355 55.636 58.000 -0.014 0.000 0.934 257 F CB 0.781 39.555 39.000 -0.377 0.000 1.215 257 F HN 0.430 nan 8.300 nan 0.000 0.471 258 P HA -0.018 nan 4.420 nan 0.000 0.269 258 P C 0.050 177.561 177.300 0.352 0.000 1.217 258 P CA -0.011 63.228 63.100 0.232 0.000 0.783 258 P CB 1.003 32.792 31.700 0.148 0.000 0.898 259 D N 1.057 121.634 120.400 0.295 0.000 2.263 259 D HA -0.101 4.539 4.640 0.001 0.000 0.208 259 D C 2.038 178.517 176.300 0.299 0.000 0.971 259 D CA 1.527 55.727 54.000 0.333 0.000 0.867 259 D CB -0.356 40.567 40.800 0.206 0.000 0.929 259 D HN 0.609 nan 8.370 nan 0.000 0.492 260 G N 0.643 109.576 108.800 0.221 0.000 2.421 260 G HA2 -0.298 3.662 3.960 0.001 0.000 0.216 260 G HA3 -0.298 3.662 3.960 0.001 0.000 0.216 260 G C 1.443 176.437 174.900 0.156 0.000 1.171 260 G CA 0.424 45.624 45.100 0.166 0.000 0.775 260 G HN 0.253 nan 8.290 nan 0.000 0.543 261 F N 0.882 120.819 119.950 -0.023 0.000 2.027 261 F HA -0.196 4.332 4.527 0.001 0.000 0.297 261 F C 2.321 177.987 175.800 -0.223 0.000 1.129 261 F CA 1.951 59.828 58.000 -0.206 0.000 1.195 261 F CB -0.567 38.152 39.000 -0.469 0.000 0.960 261 F HN 0.247 nan 8.300 nan 0.000 0.485 262 W N 0.439 121.710 121.300 -0.049 0.000 2.538 262 W HA -0.056 4.604 4.660 0.001 0.000 0.254 262 W C 2.008 178.531 176.519 0.006 0.000 1.249 262 W CA 0.521 57.688 57.345 -0.297 0.000 1.253 262 W CB -0.569 28.826 29.460 -0.108 0.000 1.130 262 W HN 0.118 nan 8.180 nan 0.000 0.618 263 L N -0.963 120.384 121.223 0.206 0.000 2.298 263 L HA 0.305 4.646 4.340 0.001 0.000 0.209 263 L C 2.134 179.091 176.870 0.145 0.000 1.084 263 L CA 1.078 56.047 54.840 0.216 0.000 0.816 263 L CB -0.436 41.725 42.059 0.170 0.000 0.967 263 L HN 0.213 nan 8.230 nan 0.000 0.460 264 G N -0.701 108.139 108.800 0.067 0.000 2.255 264 G HA2 -0.200 3.760 3.960 0.001 0.000 0.196 264 G HA3 -0.200 3.760 3.960 0.001 0.000 0.196 264 G C 0.636 175.553 174.900 0.028 0.000 0.998 264 G CA 0.201 45.323 45.100 0.035 0.000 0.656 264 G HN 0.319 nan 8.290 nan 0.000 0.490 265 E N 0.688 120.916 120.200 0.047 0.000 1.987 265 E HA 0.089 4.440 4.350 0.001 0.000 0.198 265 E C 1.136 177.766 176.600 0.049 0.000 0.968 265 E CA 0.535 56.964 56.400 0.049 0.000 0.867 265 E CB -0.170 29.567 29.700 0.062 0.000 0.819 265 E HN 0.633 nan 8.360 nan 0.000 0.516 266 Q N 0.670 120.511 119.800 0.067 0.000 2.540 266 Q HA 0.193 4.534 4.340 0.001 0.000 0.256 266 Q C -0.734 175.323 176.000 0.096 0.000 1.084 266 Q CA 0.052 55.898 55.803 0.071 0.000 0.956 266 Q CB 0.266 29.054 28.738 0.084 0.000 1.303 266 Q HN 0.173 nan 8.270 nan 0.000 0.509 267 L N -2.336 118.931 121.223 0.074 0.000 2.438 267 L HA 0.555 4.896 4.340 0.001 0.000 0.270 267 L C -0.824 176.039 176.870 -0.011 0.000 0.972 267 L CA -1.020 53.878 54.840 0.096 0.000 0.831 267 L CB 1.068 43.160 42.059 0.054 0.000 1.273 267 L HN 0.231 nan 8.230 nan 0.000 0.405 268 V N 1.225 121.082 119.914 -0.095 0.000 2.686 268 V HA 0.422 4.543 4.120 0.001 0.000 0.295 268 V C 0.349 176.175 176.094 -0.447 0.000 1.055 268 V CA 0.032 62.067 62.300 -0.442 0.000 1.050 268 V CB 1.078 32.316 31.823 -0.975 0.000 0.984 268 V HN 1.018 nan 8.190 nan 0.000 0.482 269 c N 3.319 121.597 118.600 -0.536 0.000 2.719 269 c HA 0.752 5.323 4.570 0.001 0.000 0.327 269 c C -0.613 173.196 174.090 -0.469 0.000 1.238 269 c CA -0.876 55.255 56.329 -0.331 0.000 1.727 269 c CB 1.815 44.225 42.510 -0.167 0.000 2.256 269 c HN 0.901 nan 8.230 nan 0.000 0.489 270 W N 0.247 121.574 121.300 0.046 0.000 3.075 270 W HA 0.337 4.998 4.660 0.001 0.000 0.334 270 W C -0.743 175.790 176.519 0.022 0.000 1.243 270 W CA -0.449 56.916 57.345 0.033 0.000 1.170 270 W CB 0.907 30.379 29.460 0.021 0.000 1.452 270 W HN 0.659 nan 8.180 nan 0.000 0.572 271 Q N 0.907 120.881 119.800 0.290 0.000 2.523 271 Q HA 0.098 4.438 4.340 0.001 0.000 0.283 271 Q C 0.407 176.490 176.000 0.138 0.000 1.140 271 Q CA 0.322 56.220 55.803 0.159 0.000 0.981 271 Q CB -0.068 28.747 28.738 0.128 0.000 1.310 271 Q HN 0.428 nan 8.270 nan 0.000 0.483 272 A N 1.070 123.945 122.820 0.091 0.000 2.569 272 A HA 0.341 4.662 4.320 0.001 0.000 0.288 272 A C 1.046 178.679 177.584 0.082 0.000 1.326 272 A CA 0.750 52.833 52.037 0.076 0.000 0.978 272 A CB -1.437 17.594 19.000 0.052 0.000 1.054 272 A HN 0.985 nan 8.150 nan 0.000 0.558 273 G N 2.546 111.409 108.800 0.104 0.000 2.385 273 G HA2 -0.015 3.946 3.960 0.001 0.000 0.294 273 G HA3 -0.015 3.946 3.960 0.001 0.000 0.294 273 G C 0.407 175.350 174.900 0.072 0.000 1.070 273 G CA 0.847 46.010 45.100 0.106 0.000 1.172 273 G HN 2.335 nan 8.290 nan 0.000 0.516 274 T N -3.147 111.425 114.554 0.031 0.000 3.567 274 T HA 0.338 4.689 4.350 0.001 0.000 0.314 274 T C 0.561 175.092 174.700 -0.283 0.000 0.942 274 T CA 0.622 62.693 62.100 -0.049 0.000 0.997 274 T CB 0.200 69.074 68.868 0.010 0.000 1.205 274 T HN 0.632 nan 8.240 nan 0.000 0.518 275 T N 5.204 119.487 114.554 -0.451 0.000 2.831 275 T HA 0.186 4.536 4.350 0.001 0.000 0.291 275 T C -2.309 171.669 174.700 -1.202 0.000 0.981 275 T CA -0.267 61.133 62.100 -1.166 0.000 1.174 275 T CB 0.562 68.539 68.868 -1.485 0.000 0.929 275 T HN 0.092 nan 8.240 nan 0.000 0.532 276 P HA 0.060 nan 4.420 nan 0.000 0.238 276 P C 0.139 177.293 177.300 -0.242 0.000 1.649 276 P CA -0.043 62.735 63.100 -0.537 0.000 0.960 276 P CB -0.469 30.980 31.700 -0.417 0.000 1.911 277 W N 1.324 122.536 121.300 -0.146 0.000 2.304 277 W HA -0.322 4.339 4.660 0.001 0.000 0.315 277 W C 2.236 178.812 176.519 0.095 0.000 1.233 277 W CA 1.576 58.890 57.345 -0.052 0.000 1.261 277 W CB -1.294 28.118 29.460 -0.079 0.000 1.150 277 W HN 0.289 nan 8.180 nan 0.000 0.494 278 N N 1.553 120.431 118.700 0.296 0.000 2.223 278 N HA -0.231 4.509 4.740 0.001 0.000 0.185 278 N C 1.524 177.127 175.510 0.154 0.000 1.016 278 N CA 2.209 55.381 53.050 0.204 0.000 0.863 278 N CB -1.267 37.295 38.487 0.125 0.000 0.983 278 N HN 0.438 nan 8.380 nan 0.000 0.429 279 I N -3.515 117.115 120.570 0.101 0.000 2.614 279 I HA 0.089 4.260 4.170 0.001 0.000 0.258 279 I C -0.286 175.823 176.117 -0.013 0.000 1.189 279 I CA 0.292 61.592 61.300 -0.001 0.000 1.462 279 I CB -0.332 37.605 38.000 -0.105 0.000 1.092 279 I HN -0.123 nan 8.210 nan 0.000 0.442 280 F N 3.596 123.647 119.950 0.168 0.000 2.384 280 F HA 0.486 5.013 4.527 0.001 0.000 0.338 280 F C -1.722 174.241 175.800 0.272 0.000 1.103 280 F CA -2.508 55.654 58.000 0.271 0.000 1.157 280 F CB 0.339 39.511 39.000 0.287 0.000 1.167 280 F HN -0.095 nan 8.300 nan 0.000 0.529 281 P HA 0.128 nan 4.420 nan 0.000 0.275 281 P C -0.965 176.585 177.300 0.417 0.000 1.266 281 P CA -0.189 63.127 63.100 0.360 0.000 0.793 281 P CB 1.678 33.551 31.700 0.289 0.000 1.074 282 V N 1.349 121.433 119.914 0.282 0.000 2.581 282 V HA 0.405 4.526 4.120 0.001 0.000 0.303 282 V C 0.093 176.308 176.094 0.200 0.000 1.041 282 V CA -0.956 61.498 62.300 0.258 0.000 0.907 282 V CB 1.348 33.270 31.823 0.164 0.000 0.994 282 V HN 0.309 nan 8.190 nan 0.000 0.442 283 I N 4.175 124.864 120.570 0.199 0.000 2.378 283 I HA 0.493 4.663 4.170 0.001 0.000 0.291 283 I C -0.112 176.034 176.117 0.047 0.000 0.992 283 I CA -0.072 61.288 61.300 0.101 0.000 1.154 283 I CB 1.962 40.011 38.000 0.082 0.000 1.315 283 I HN 0.478 nan 8.210 nan 0.000 0.448 284 S N 6.748 122.440 115.700 -0.013 0.000 2.532 284 S HA 0.744 5.215 4.470 0.001 0.000 0.301 284 S C -0.593 173.924 174.600 -0.138 0.000 1.083 284 S CA -0.661 57.481 58.200 -0.096 0.000 1.025 284 S CB 1.867 64.992 63.200 -0.124 0.000 1.056 284 S HN 0.352 nan 8.310 nan 0.000 0.494 285 L N 2.742 123.812 121.223 -0.255 0.000 2.406 285 L HA 0.496 4.837 4.340 0.001 0.000 0.272 285 L C -1.600 175.025 176.870 -0.407 0.000 0.980 285 L CA -0.769 53.908 54.840 -0.272 0.000 0.831 285 L CB 1.117 43.001 42.059 -0.293 0.000 1.253 285 L HN 0.600 nan 8.230 nan 0.000 0.406 286 Y N 3.806 123.835 120.300 -0.452 0.000 2.327 286 Y HA 0.516 5.066 4.550 0.001 0.000 0.336 286 Y C 0.132 175.719 175.900 -0.521 0.000 1.035 286 Y CA -0.356 57.434 58.100 -0.516 0.000 1.165 286 Y CB 1.043 39.245 38.460 -0.430 0.000 1.181 286 Y HN 0.334 nan 8.280 nan 0.000 0.494 287 L N 3.954 124.766 121.223 -0.685 0.000 2.334 287 L HA 0.500 4.841 4.340 0.001 0.000 0.272 287 L C 0.105 176.711 176.870 -0.441 0.000 1.020 287 L CA -1.120 53.344 54.840 -0.628 0.000 0.812 287 L CB 1.621 43.107 42.059 -0.956 0.000 1.264 287 L HN 0.579 nan 8.230 nan 0.000 0.439 288 M N 1.279 120.784 119.600 -0.158 0.000 2.238 288 M HA 0.202 4.683 4.480 0.001 0.000 0.350 288 M C 0.530 176.913 176.300 0.138 0.000 1.321 288 M CA 0.198 55.502 55.300 0.006 0.000 1.097 288 M CB 0.786 33.418 32.600 0.054 0.000 1.713 288 M HN 0.748 nan 8.290 nan 0.000 0.455 289 G N 3.340 112.272 108.800 0.220 0.000 2.535 289 G HA2 0.195 4.156 3.960 0.001 0.000 0.282 289 G HA3 0.195 4.156 3.960 0.001 0.000 0.282 289 G C 0.063 175.133 174.900 0.283 0.000 1.350 289 G CA -0.366 44.964 45.100 0.384 0.000 1.039 289 G HN 0.893 nan 8.290 nan 0.000 0.509 290 E N -1.637 118.728 120.200 0.276 0.000 2.250 290 E HA 0.061 4.412 4.350 0.001 0.000 0.192 290 E C 0.471 177.153 176.600 0.137 0.000 0.986 290 E CA 0.020 56.528 56.400 0.179 0.000 0.849 290 E CB 0.456 30.240 29.700 0.139 0.000 0.797 290 E HN 0.092 nan 8.360 nan 0.000 0.482 291 V N 2.149 122.157 119.914 0.157 0.000 2.567 291 V HA 0.070 4.190 4.120 0.001 0.000 0.289 291 V C 0.418 176.581 176.094 0.115 0.000 1.049 291 V CA -0.454 61.919 62.300 0.120 0.000 0.969 291 V CB 1.616 33.513 31.823 0.124 0.000 0.995 291 V HN 0.087 nan 8.190 nan 0.000 0.471 292 T N 4.510 119.115 114.554 0.086 0.000 2.908 292 T HA 0.074 4.425 4.350 0.001 0.000 0.301 292 T C 0.861 175.608 174.700 0.079 0.000 1.019 292 T CA 0.757 62.902 62.100 0.075 0.000 1.152 292 T CB -0.439 68.463 68.868 0.057 0.000 0.966 292 T HN 0.938 nan 8.240 nan 0.000 0.540 293 N N 0.404 119.150 118.700 0.076 0.000 2.800 293 N HA -0.183 4.557 4.740 0.001 0.000 0.250 293 N C -0.136 175.432 175.510 0.096 0.000 1.078 293 N CA 0.419 53.513 53.050 0.073 0.000 0.804 293 N CB -0.578 37.945 38.487 0.060 0.000 1.135 293 N HN 0.669 nan 8.380 nan 0.000 0.565 294 Q N 0.793 120.667 119.800 0.122 0.000 2.365 294 Q HA 0.634 4.974 4.340 0.001 0.000 0.269 294 Q C -0.971 175.143 176.000 0.191 0.000 1.061 294 Q CA -0.541 55.361 55.803 0.164 0.000 0.816 294 Q CB 1.792 30.644 28.738 0.191 0.000 1.325 294 Q HN 0.278 nan 8.270 nan 0.000 0.446 295 S N 1.940 117.770 115.700 0.216 0.000 2.618 295 S HA 0.822 5.292 4.470 0.001 0.000 0.277 295 S C -1.165 173.564 174.600 0.214 0.000 1.138 295 S CA -0.746 57.559 58.200 0.175 0.000 0.844 295 S CB 1.208 64.466 63.200 0.096 0.000 1.127 295 S HN 0.546 nan 8.310 nan 0.000 0.474 296 F N -0.492 119.432 119.950 -0.043 0.000 2.603 296 F HA 0.910 5.437 4.527 0.001 0.000 0.317 296 F C -0.601 174.921 175.800 -0.464 0.000 1.066 296 F CA -1.206 56.615 58.000 -0.299 0.000 0.941 296 F CB 1.419 39.992 39.000 -0.712 0.000 1.291 296 F HN 0.959 nan 8.300 nan 0.000 0.472 297 R N 2.975 123.135 120.500 -0.568 0.000 2.740 297 R HA 0.864 5.205 4.340 0.001 0.000 0.282 297 R C -1.277 174.715 176.300 -0.514 0.000 0.969 297 R CA -0.935 54.624 56.100 -0.902 0.000 0.918 297 R CB 2.318 31.637 30.300 -1.634 0.000 1.175 297 R HN 0.983 nan 8.270 nan 0.000 0.464 298 I N -1.049 119.189 120.570 -0.554 0.000 2.603 298 I HA 0.633 4.804 4.170 0.001 0.000 0.300 298 I C -1.132 174.866 176.117 -0.199 0.000 1.017 298 I CA -0.793 60.240 61.300 -0.445 0.000 1.098 298 I CB 2.715 40.155 38.000 -0.933 0.000 1.279 298 I HN 0.597 nan 8.210 nan 0.000 0.437 299 T N 6.372 120.987 114.554 0.101 0.000 2.893 299 T HA 0.677 5.028 4.350 0.001 0.000 0.293 299 T C -0.273 174.563 174.700 0.228 0.000 1.027 299 T CA -0.508 61.662 62.100 0.118 0.000 0.988 299 T CB 2.053 70.941 68.868 0.033 0.000 1.043 299 T HN 0.698 nan 8.240 nan 0.000 0.461 300 I N -0.080 120.586 120.570 0.160 0.000 2.957 300 I HA 0.785 4.956 4.170 0.001 0.000 0.310 300 I C -1.342 174.840 176.117 0.109 0.000 1.063 300 I CA -1.545 59.809 61.300 0.090 0.000 1.033 300 I CB 1.590 39.676 38.000 0.142 0.000 1.230 300 I HN 0.454 nan 8.210 nan 0.000 0.447 301 L N 1.993 123.226 121.223 0.018 0.000 2.313 301 L HA 0.570 4.911 4.340 0.001 0.000 0.268 301 L C -1.665 175.051 176.870 -0.256 0.000 1.010 301 L CA -1.712 53.117 54.840 -0.018 0.000 0.814 301 L CB 1.456 43.470 42.059 -0.075 0.000 1.304 301 L HN 0.422 nan 8.230 nan 0.000 0.441 302 P HA -0.183 nan 4.420 nan 0.000 0.223 302 P C 0.826 177.783 177.300 -0.572 0.000 1.144 302 P CA 1.191 63.651 63.100 -1.065 0.000 0.783 302 P CB 0.319 31.800 31.700 -0.364 0.000 0.771 303 Q N -0.648 118.900 119.800 -0.420 0.000 2.364 303 Q HA -0.127 4.214 4.340 0.001 0.000 0.207 303 Q C 2.111 177.982 176.000 -0.215 0.000 0.970 303 Q CA 1.290 56.822 55.803 -0.452 0.000 0.888 303 Q CB -0.349 27.971 28.738 -0.697 0.000 0.951 303 Q HN 0.281 nan 8.270 nan 0.000 0.469 304 Q N -1.748 117.929 119.800 -0.204 0.000 2.349 304 Q HA 0.001 4.341 4.340 0.001 0.000 0.209 304 Q C 0.643 176.651 176.000 0.013 0.000 0.920 304 Q CA 0.702 56.463 55.803 -0.069 0.000 0.901 304 Q CB 0.313 29.029 28.738 -0.036 0.000 1.021 304 Q HN 0.648 nan 8.270 nan 0.000 0.519 305 Y N -2.255 118.053 120.300 0.013 0.000 2.524 305 Y HA 0.484 5.035 4.550 0.002 0.000 0.266 305 Y C -0.050 175.832 175.900 -0.030 0.000 1.180 305 Y CA -0.376 57.703 58.100 -0.035 0.000 1.244 305 Y CB 0.059 38.488 38.460 -0.052 0.000 1.125 305 Y HN -0.157 nan 8.280 nan 0.000 0.524 306 L N 2.679 123.898 121.223 -0.008 0.000 2.784 306 L HA 0.373 4.713 4.340 0.001 0.000 0.241 306 L C 0.211 177.220 176.870 0.233 0.000 1.352 306 L CA -0.540 54.354 54.840 0.090 0.000 0.911 306 L CB 0.349 42.334 42.059 -0.123 0.000 1.227 306 L HN 0.141 nan 8.230 nan 0.000 0.501 307 R N 3.670 124.273 120.500 0.172 0.000 2.501 307 R HA 0.015 4.356 4.340 0.001 0.000 0.319 307 R C -2.068 174.364 176.300 0.220 0.000 0.913 307 R CA -0.642 55.558 56.100 0.167 0.000 1.104 307 R CB 0.417 30.768 30.300 0.084 0.000 0.901 307 R HN 0.133 nan 8.270 nan 0.000 0.407 308 P HA 0.023 nan 4.420 nan 0.000 0.272 308 P C -1.030 176.233 177.300 -0.063 0.000 1.223 308 P CA -0.169 62.930 63.100 -0.002 0.000 0.784 308 P CB 1.155 32.848 31.700 -0.011 0.000 0.923 309 V N 2.032 121.855 119.914 -0.151 0.000 2.488 309 V HA 0.186 4.307 4.120 0.001 0.000 0.293 309 V C 0.244 176.271 176.094 -0.112 0.000 1.027 309 V CA -0.561 61.683 62.300 -0.093 0.000 0.862 309 V CB 1.336 33.124 31.823 -0.058 0.000 1.008 309 V HN 0.569 nan 8.190 nan 0.000 0.428 310 E N 3.282 123.433 120.200 -0.082 0.000 2.029 310 E HA 0.211 4.562 4.350 0.001 0.000 0.276 310 E C -0.646 175.921 176.600 -0.056 0.000 1.163 310 E CA -0.120 56.237 56.400 -0.071 0.000 0.909 310 E CB 0.574 30.242 29.700 -0.053 0.000 1.046 310 E HN 0.762 nan 8.360 nan 0.000 0.406 311 D N 2.209 122.574 120.400 -0.058 0.000 2.487 311 D HA 0.197 4.838 4.640 0.001 0.000 0.262 311 D C 0.597 176.877 176.300 -0.034 0.000 1.130 311 D CA -0.637 53.337 54.000 -0.043 0.000 1.038 311 D CB 1.697 42.470 40.800 -0.045 0.000 1.142 311 D HN 0.194 nan 8.370 nan 0.000 0.575 312 V N 0.582 120.480 119.914 -0.026 0.000 2.627 312 V HA 0.142 4.263 4.120 0.001 0.000 0.239 312 V C 2.031 178.115 176.094 -0.018 0.000 1.077 312 V CA 1.194 63.482 62.300 -0.020 0.000 1.103 312 V CB -0.629 31.185 31.823 -0.016 0.000 0.802 312 V HN 0.671 nan 8.190 nan 0.000 0.482 313 A N 0.715 123.525 122.820 -0.018 0.000 2.067 313 A HA -0.117 4.204 4.320 0.001 0.000 0.219 313 A C 1.848 179.421 177.584 -0.018 0.000 1.158 313 A CA 2.012 54.040 52.037 -0.015 0.000 0.661 313 A CB -0.586 18.405 19.000 -0.014 0.000 0.801 313 A HN 0.630 nan 8.150 nan 0.000 0.452 314 T N -2.970 111.569 114.554 -0.025 0.000 3.355 314 T HA 0.285 4.635 4.350 0.001 0.000 0.276 314 T C 0.943 175.624 174.700 -0.032 0.000 1.003 314 T CA 0.443 62.526 62.100 -0.030 0.000 0.943 314 T CB -0.104 68.739 68.868 -0.042 0.000 1.158 314 T HN 0.402 nan 8.240 nan 0.000 0.513 315 S N 0.617 116.302 115.700 -0.025 0.000 2.461 315 S HA -0.051 4.420 4.470 0.001 0.000 0.228 315 S C 1.733 176.325 174.600 -0.014 0.000 1.005 315 S CA 0.131 58.317 58.200 -0.024 0.000 0.942 315 S CB -0.360 62.828 63.200 -0.020 0.000 0.776 315 S HN 0.551 nan 8.310 nan 0.000 0.514 316 Q N 0.998 120.794 119.800 -0.007 0.000 2.466 316 Q HA 0.102 4.442 4.340 0.001 0.000 0.210 316 Q C -0.592 175.415 176.000 0.012 0.000 0.961 316 Q CA 0.349 56.154 55.803 0.003 0.000 0.953 316 Q CB 0.152 28.893 28.738 0.004 0.000 1.011 316 Q HN 0.562 nan 8.270 nan 0.000 0.516 317 D N -0.694 119.709 120.400 0.006 0.000 2.744 317 D HA 0.240 4.881 4.640 0.001 0.000 0.304 317 D C -1.365 174.939 176.300 0.006 0.000 1.179 317 D CA -0.537 53.477 54.000 0.024 0.000 1.024 317 D CB 1.448 42.262 40.800 0.024 0.000 1.453 317 D HN -0.052 nan 8.370 nan 0.000 0.529 318 D N 0.479 120.906 120.400 0.045 0.000 2.425 318 D HA 0.385 5.025 4.640 0.001 0.000 0.240 318 D C -0.588 175.652 176.300 -0.101 0.000 1.080 318 D CA -0.077 53.901 54.000 -0.036 0.000 0.836 318 D CB 0.985 41.857 40.800 0.119 0.000 1.125 318 D HN 0.184 nan 8.370 nan 0.000 0.525 319 c N 2.463 120.867 118.600 -0.327 0.000 2.435 319 c HA 0.697 5.268 4.570 0.001 0.000 0.333 319 c C -0.525 173.265 174.090 -0.499 0.000 1.202 319 c CA -0.752 55.424 56.329 -0.254 0.000 1.830 319 c CB -0.017 42.405 42.510 -0.147 0.000 2.326 319 c HN 0.534 nan 8.230 nan 0.000 0.507 320 Y N 0.014 120.329 120.300 0.024 0.000 2.669 320 Y HA 0.678 5.229 4.550 0.001 0.000 0.335 320 Y C -0.110 175.842 175.900 0.087 0.000 1.116 320 Y CA -1.082 57.061 58.100 0.071 0.000 1.081 320 Y CB 1.255 39.783 38.460 0.113 0.000 1.297 320 Y HN 0.588 nan 8.280 nan 0.000 0.484 321 K N 0.925 121.476 120.400 0.252 0.000 2.427 321 K HA 0.443 4.763 4.320 0.001 0.000 0.252 321 K C -1.711 174.938 176.600 0.081 0.000 0.931 321 K CA -0.690 55.676 56.287 0.132 0.000 0.793 321 K CB 1.226 33.763 32.500 0.061 0.000 1.211 321 K HN 0.547 nan 8.250 nan 0.000 0.426 322 F N 3.645 123.390 119.950 -0.342 0.000 2.557 322 F HA 0.193 4.720 4.527 0.001 0.000 0.384 322 F C 0.439 176.173 175.800 -0.109 0.000 1.057 322 F CA 0.055 57.820 58.000 -0.392 0.000 1.169 322 F CB 0.640 39.098 39.000 -0.904 0.000 1.070 322 F HN 0.681 nan 8.300 nan 0.000 0.554 323 A N 7.905 130.496 122.820 -0.382 0.000 2.640 323 A HA 0.377 4.698 4.320 0.001 0.000 0.282 323 A C 0.161 177.512 177.584 -0.388 0.000 1.357 323 A CA -0.200 51.677 52.037 -0.266 0.000 0.946 323 A CB -1.049 17.906 19.000 -0.075 0.000 1.065 323 A HN 0.595 nan 8.150 nan 0.000 0.541 324 I N 1.026 121.122 120.570 -0.790 0.000 2.436 324 I HA 0.445 4.616 4.170 0.001 0.000 0.289 324 I C -0.078 176.039 176.117 0.001 0.000 1.010 324 I CA -0.415 60.631 61.300 -0.424 0.000 1.098 324 I CB 2.226 39.896 38.000 -0.550 0.000 1.266 324 I HN 0.285 nan 8.210 nan 0.000 0.434 325 S N 4.550 120.229 115.700 -0.036 0.000 2.638 325 S HA 0.552 5.022 4.470 0.001 0.000 0.274 325 S C -0.973 173.284 174.600 -0.571 0.000 1.157 325 S CA -0.966 56.986 58.200 -0.414 0.000 0.826 325 S CB 2.097 65.139 63.200 -0.262 0.000 1.139 325 S HN 0.663 nan 8.310 nan 0.000 0.474 326 Q N 0.361 119.578 119.800 -0.972 0.000 2.185 326 Q HA 0.820 5.161 4.340 0.001 0.000 0.225 326 Q C -0.480 175.387 176.000 -0.221 0.000 0.983 326 Q CA -0.769 54.746 55.803 -0.481 0.000 0.950 326 Q CB 1.169 29.642 28.738 -0.442 0.000 1.176 326 Q HN 1.107 nan 8.270 nan 0.000 0.510 327 S N -1.193 114.448 115.700 -0.098 0.000 2.595 327 S HA 0.284 4.755 4.470 0.001 0.000 0.270 327 S C -0.279 174.294 174.600 -0.045 0.000 1.145 327 S CA -0.236 57.923 58.200 -0.067 0.000 0.825 327 S CB 0.997 64.159 63.200 -0.062 0.000 1.107 327 S HN 0.842 nan 8.310 nan 0.000 0.461 328 S N -0.663 115.005 115.700 -0.052 0.000 2.523 328 S HA 0.150 4.621 4.470 0.001 0.000 0.217 328 S C 1.001 175.525 174.600 -0.126 0.000 0.996 328 S CA 0.497 58.653 58.200 -0.074 0.000 0.921 328 S CB -0.486 62.691 63.200 -0.038 0.000 0.829 328 S HN 0.789 nan 8.310 nan 0.000 0.495 329 T N 1.415 115.910 114.554 -0.097 0.000 3.081 329 T HA 0.537 4.888 4.350 0.001 0.000 0.255 329 T C 1.095 175.712 174.700 -0.138 0.000 1.113 329 T CA 0.537 62.573 62.100 -0.107 0.000 1.082 329 T CB -0.183 68.633 68.868 -0.087 0.000 0.939 329 T HN 0.955 nan 8.240 nan 0.000 0.506 330 G N 0.763 109.487 108.800 -0.126 0.000 2.318 330 G HA2 -0.015 3.945 3.960 0.001 0.000 0.367 330 G HA3 -0.015 3.945 3.960 0.001 0.000 0.367 330 G C -0.711 174.168 174.900 -0.034 0.000 1.260 330 G CA -0.814 44.233 45.100 -0.090 0.000 1.055 330 G HN 0.079 nan 8.290 nan 0.000 0.484 331 T N 0.689 115.246 114.554 0.004 0.000 2.729 331 T HA 0.509 4.859 4.350 0.001 0.000 0.296 331 T C 0.025 174.723 174.700 -0.004 0.000 0.928 331 T CA 0.016 62.132 62.100 0.025 0.000 1.045 331 T CB 1.005 69.911 68.868 0.064 0.000 0.902 331 T HN 0.884 nan 8.240 nan 0.000 0.500 332 V N 6.017 125.929 119.914 -0.003 0.000 2.378 332 V HA 0.345 4.466 4.120 0.001 0.000 0.288 332 V C 0.022 176.134 176.094 0.030 0.000 1.016 332 V CA -0.736 61.564 62.300 -0.001 0.000 0.840 332 V CB 1.474 33.286 31.823 -0.020 0.000 0.994 332 V HN 0.898 nan 8.190 nan 0.000 0.431 333 M N 4.942 124.575 119.600 0.055 0.000 2.497 333 M HA 0.372 4.853 4.480 0.001 0.000 0.336 333 M C 0.998 177.353 176.300 0.093 0.000 1.378 333 M CA 0.235 55.582 55.300 0.078 0.000 1.375 333 M CB 0.578 33.240 32.600 0.103 0.000 1.337 333 M HN 0.793 nan 8.290 nan 0.000 0.461 334 G N 0.956 109.801 108.800 0.075 0.000 2.783 334 G HA2 0.461 4.422 3.960 0.001 0.000 0.182 334 G HA3 0.461 4.422 3.960 0.001 0.000 0.182 334 G C 0.975 175.930 174.900 0.091 0.000 1.516 334 G CA 0.203 45.348 45.100 0.076 0.000 1.079 334 G HN 0.680 nan 8.290 nan 0.000 0.573 335 A N -0.807 122.068 122.820 0.092 0.000 1.851 335 A HA -0.040 4.281 4.320 0.001 0.000 0.216 335 A C 2.696 180.338 177.584 0.096 0.000 1.195 335 A CA 3.333 55.435 52.037 0.109 0.000 0.622 335 A CB -1.312 17.782 19.000 0.157 0.000 0.831 335 A HN 1.443 nan 8.150 nan 0.000 0.444 336 V N -1.694 118.271 119.914 0.085 0.000 2.613 336 V HA -0.251 3.870 4.120 0.001 0.000 0.259 336 V C 1.916 178.073 176.094 0.105 0.000 1.099 336 V CA 2.337 64.688 62.300 0.085 0.000 1.115 336 V CB -0.698 31.176 31.823 0.085 0.000 0.686 336 V HN 0.451 nan 8.190 nan 0.000 0.481 337 I N -0.652 119.998 120.570 0.134 0.000 2.556 337 I HA 0.070 4.241 4.170 0.001 0.000 0.251 337 I C 2.552 178.843 176.117 0.290 0.000 1.105 337 I CA 1.720 63.153 61.300 0.222 0.000 1.436 337 I CB -0.554 37.567 38.000 0.202 0.000 1.139 337 I HN 0.329 nan 8.210 nan 0.000 0.438 338 M N 0.158 119.878 119.600 0.200 0.000 2.229 338 M HA -0.140 4.341 4.480 0.001 0.000 0.264 338 M C 1.462 177.799 176.300 0.061 0.000 1.063 338 M CA 1.309 56.709 55.300 0.166 0.000 1.114 338 M CB -0.391 32.252 32.600 0.072 0.000 1.387 338 M HN 0.144 nan 8.290 nan 0.000 0.420 339 E N 0.040 120.251 120.200 0.019 0.000 2.533 339 E HA -0.052 4.298 4.350 0.001 0.000 0.201 339 E C 1.531 178.075 176.600 -0.093 0.000 1.097 339 E CA 0.401 56.792 56.400 -0.015 0.000 0.887 339 E CB -0.130 29.590 29.700 0.034 0.000 0.855 339 E HN 0.601 nan 8.360 nan 0.000 0.540 340 G N -0.227 108.412 108.800 -0.268 0.000 3.104 340 G HA2 0.219 4.179 3.960 0.001 0.000 0.237 340 G HA3 0.219 4.179 3.960 0.001 0.000 0.237 340 G C 0.104 174.377 174.900 -1.046 0.000 1.035 340 G CA -0.227 44.450 45.100 -0.705 0.000 0.844 340 G HN 0.002 nan 8.290 nan 0.000 0.531 341 F N -1.767 118.204 119.950 0.035 0.000 2.790 341 F HA 0.579 5.106 4.527 0.001 0.000 0.337 341 F C -1.202 174.644 175.800 0.077 0.000 1.163 341 F CA -1.689 56.346 58.000 0.059 0.000 0.997 341 F CB 1.342 40.419 39.000 0.128 0.000 1.437 341 F HN -0.140 nan 8.300 nan 0.000 0.512 342 Y N 2.112 122.465 120.300 0.089 0.000 2.402 342 Y HA 0.661 5.211 4.550 0.001 0.000 0.332 342 Y C -1.100 174.622 175.900 -0.296 0.000 0.960 342 Y CA -1.838 56.202 58.100 -0.099 0.000 1.228 342 Y CB 0.613 39.007 38.460 -0.110 0.000 1.120 342 Y HN 0.290 nan 8.280 nan 0.000 0.491 343 V N 6.828 126.435 119.914 -0.512 0.000 2.432 343 V HA 0.364 4.484 4.120 0.001 0.000 0.275 343 V C -0.265 175.214 176.094 -1.024 0.000 1.043 343 V CA -0.936 60.813 62.300 -0.917 0.000 0.925 343 V CB 1.083 32.395 31.823 -0.851 0.000 0.985 343 V HN 0.516 nan 8.190 nan 0.000 0.466 344 V N 5.634 124.894 119.914 -1.089 0.000 2.311 344 V HA 0.357 4.478 4.120 0.001 0.000 0.275 344 V C -0.249 175.389 176.094 -0.762 0.000 1.022 344 V CA -0.261 61.538 62.300 -0.835 0.000 0.830 344 V CB 0.713 32.148 31.823 -0.646 0.000 1.012 344 V HN 0.742 nan 8.190 nan 0.000 0.452 345 F N 2.646 122.111 119.950 -0.808 0.000 2.661 345 F HA 0.199 4.726 4.527 0.001 0.000 0.356 345 F C 1.147 176.741 175.800 -0.343 0.000 1.244 345 F CA -0.254 57.300 58.000 -0.743 0.000 1.290 345 F CB 0.050 38.162 39.000 -1.481 0.000 1.677 345 F HN 0.436 nan 8.300 nan 0.000 0.649 346 D N 2.130 122.509 120.400 -0.034 0.000 2.597 346 D HA 0.008 4.649 4.640 0.001 0.000 0.228 346 D C 1.516 177.928 176.300 0.188 0.000 1.120 346 D CA 0.207 54.255 54.000 0.079 0.000 1.083 346 D CB 0.110 40.946 40.800 0.060 0.000 1.116 346 D HN 0.408 nan 8.370 nan 0.000 0.487 347 R N 1.368 122.042 120.500 0.289 0.000 2.117 347 R HA -0.164 4.176 4.340 0.001 0.000 0.243 347 R C 2.102 178.574 176.300 0.286 0.000 1.143 347 R CA 1.577 57.913 56.100 0.394 0.000 0.968 347 R CB -0.165 30.372 30.300 0.394 0.000 0.863 347 R HN 0.316 nan 8.270 nan 0.000 0.444 348 A N 0.852 123.795 122.820 0.205 0.000 2.178 348 A HA -0.111 4.209 4.320 0.001 0.000 0.218 348 A C 1.312 178.955 177.584 0.100 0.000 1.157 348 A CA 1.116 53.237 52.037 0.140 0.000 0.689 348 A CB -0.091 18.973 19.000 0.106 0.000 0.787 348 A HN 0.258 nan 8.150 nan 0.000 0.465 349 R N -1.598 118.959 120.500 0.095 0.000 2.616 349 R HA 0.193 4.533 4.340 0.001 0.000 0.427 349 R C -0.210 176.139 176.300 0.081 0.000 1.030 349 R CA -0.124 56.004 56.100 0.047 0.000 1.133 349 R CB 0.135 30.410 30.300 -0.041 0.000 1.444 349 R HN 0.390 nan 8.270 nan 0.000 0.578 350 K N 2.646 123.136 120.400 0.151 0.000 3.777 350 K HA -0.247 4.074 4.320 0.001 0.000 0.276 350 K C -1.086 175.613 176.600 0.164 0.000 0.877 350 K CA 0.995 57.388 56.287 0.177 0.000 0.724 350 K CB -0.567 32.002 32.500 0.115 0.000 1.589 350 K HN 0.512 nan 8.250 nan 0.000 0.444 351 R N 0.574 121.185 120.500 0.186 0.000 2.629 351 R HA 0.493 4.834 4.340 0.001 0.000 0.266 351 R C -0.957 175.439 176.300 0.161 0.000 1.051 351 R CA -1.093 55.120 56.100 0.188 0.000 0.895 351 R CB 0.968 31.363 30.300 0.159 0.000 1.246 351 R HN 0.093 nan 8.270 nan 0.000 0.459 352 I N 2.154 122.792 120.570 0.112 0.000 2.390 352 I HA 0.360 4.531 4.170 0.001 0.000 0.283 352 I C 0.394 176.365 176.117 -0.243 0.000 1.016 352 I CA -0.754 60.425 61.300 -0.201 0.000 1.151 352 I CB 1.918 39.764 38.000 -0.256 0.000 1.293 352 I HN 0.874 nan 8.210 nan 0.000 0.458 353 G N 5.532 114.011 108.800 -0.535 0.000 2.444 353 G HA2 0.547 4.508 3.960 0.001 0.000 0.268 353 G HA3 0.547 4.508 3.960 0.001 0.000 0.268 353 G C -1.032 173.298 174.900 -0.949 0.000 1.203 353 G CA -0.048 44.466 45.100 -0.978 0.000 0.835 353 G HN 0.342 nan 8.290 nan 0.000 0.543 354 F N 0.310 119.888 119.950 -0.621 0.000 2.563 354 F HA 0.746 5.274 4.527 0.001 0.000 0.316 354 F C 0.400 176.007 175.800 -0.323 0.000 1.076 354 F CA -0.424 57.325 58.000 -0.419 0.000 0.921 354 F CB 2.771 41.578 39.000 -0.321 0.000 1.209 354 F HN 0.740 nan 8.300 nan 0.000 0.462 355 A N 1.046 123.888 122.820 0.038 0.000 2.594 355 A HA 0.641 4.961 4.320 0.001 0.000 0.296 355 A C -1.625 176.174 177.584 0.358 0.000 1.061 355 A CA -0.808 51.319 52.037 0.150 0.000 0.689 355 A CB 0.841 19.823 19.000 -0.030 0.000 1.280 355 A HN 0.456 nan 8.150 nan 0.000 0.406 356 V N 1.918 122.034 119.914 0.336 0.000 2.557 356 V HA 0.215 4.336 4.120 0.001 0.000 0.301 356 V C 1.289 177.511 176.094 0.213 0.000 1.026 356 V CA 0.703 63.141 62.300 0.230 0.000 1.137 356 V CB 0.974 32.866 31.823 0.114 0.000 0.917 356 V HN 0.974 nan 8.190 nan 0.000 0.484 357 S N 4.256 120.038 115.700 0.136 0.000 2.564 357 S HA 0.353 4.824 4.470 0.001 0.000 0.278 357 S C 1.228 175.961 174.600 0.221 0.000 1.333 357 S CA -0.103 58.197 58.200 0.167 0.000 1.048 357 S CB 1.211 64.476 63.200 0.107 0.000 0.900 357 S HN 0.989 nan 8.310 nan 0.000 0.505 358 A N 3.036 125.903 122.820 0.079 0.000 2.206 358 A HA 0.061 4.381 4.320 0.001 0.000 0.211 358 A C 1.864 179.435 177.584 -0.020 0.000 1.158 358 A CA 0.874 52.920 52.037 0.015 0.000 0.761 358 A CB -0.979 17.984 19.000 -0.061 0.000 0.801 358 A HN 1.180 nan 8.150 nan 0.000 0.473 359 c N -1.199 117.396 118.600 -0.008 0.000 3.183 359 c HA 0.299 4.870 4.570 0.001 0.000 0.285 359 c C 1.044 175.094 174.090 -0.067 0.000 1.313 359 c CA -0.113 56.184 56.329 -0.054 0.000 1.711 359 c CB -1.679 40.806 42.510 -0.042 0.000 2.135 359 c HN 0.691 nan 8.230 nan 0.000 0.651 360 H N 1.404 120.451 119.070 -0.038 0.000 2.948 360 H HA 0.345 4.902 4.556 0.001 0.000 0.351 360 H C -0.610 174.713 175.328 -0.008 0.000 1.079 360 H CA 0.383 56.397 56.048 -0.057 0.000 1.407 360 H CB 0.534 30.217 29.762 -0.133 0.000 1.373 360 H HN 0.201 nan 8.280 nan 0.000 0.605 361 V N 6.285 126.151 119.914 -0.080 0.000 2.530 361 V HA 0.185 4.305 4.120 0.001 0.000 0.282 361 V C 0.595 176.578 176.094 -0.185 0.000 1.048 361 V CA 0.109 62.274 62.300 -0.226 0.000 0.997 361 V CB 0.223 31.921 31.823 -0.210 0.000 0.987 361 V HN 1.044 nan 8.190 nan 0.000 0.477 362 H N 2.134 120.991 119.070 -0.355 0.000 2.967 362 H HA 0.543 5.100 4.556 0.001 0.000 0.318 362 H C -1.379 173.738 175.328 -0.352 0.000 1.375 362 H CA -0.988 54.865 56.048 -0.324 0.000 1.132 362 H CB 1.771 31.446 29.762 -0.145 0.000 1.848 362 H HN 0.657 nan 8.280 nan 0.000 0.524 363 D N -0.888 119.371 120.400 -0.235 0.000 2.549 363 D HA 0.094 4.735 4.640 0.001 0.000 0.270 363 D C 1.066 177.271 176.300 -0.158 0.000 1.181 363 D CA -0.734 53.114 54.000 -0.254 0.000 1.070 363 D CB 1.440 42.129 40.800 -0.186 0.000 1.154 363 D HN 0.713 nan 8.370 nan 0.000 0.602 364 E N -1.025 118.960 120.200 -0.358 0.000 2.204 364 E HA -0.168 4.182 4.350 0.001 0.000 0.195 364 E C 1.045 177.325 176.600 -0.533 0.000 0.990 364 E CA 1.002 57.093 56.400 -0.517 0.000 0.821 364 E CB -0.129 29.090 29.700 -0.803 0.000 0.750 364 E HN 0.601 nan 8.360 nan 0.000 0.477 365 F N -0.127 119.848 119.950 0.042 0.000 2.530 365 F HA 0.267 4.794 4.527 0.001 0.000 0.292 365 F C 1.295 177.119 175.800 0.040 0.000 1.109 365 F CA 0.003 58.027 58.000 0.040 0.000 1.450 365 F CB 0.382 39.406 39.000 0.040 0.000 1.114 365 F HN -0.314 nan 8.300 nan 0.000 0.560 366 R N -0.296 120.308 120.500 0.174 0.000 2.740 366 R HA 0.584 4.925 4.340 0.001 0.000 0.282 366 R C -0.778 175.557 176.300 0.059 0.000 0.969 366 R CA -0.455 55.712 56.100 0.112 0.000 0.918 366 R CB 2.220 32.590 30.300 0.117 0.000 1.175 366 R HN -0.122 nan 8.270 nan 0.000 0.464 367 T N -0.101 114.453 114.554 0.000 0.000 2.883 367 T HA 0.592 4.942 4.350 0.001 0.000 0.301 367 T C -0.875 173.767 174.700 -0.097 0.000 1.158 367 T CA -0.434 61.620 62.100 -0.076 0.000 1.007 367 T CB 1.570 70.312 68.868 -0.211 0.000 1.186 367 T HN 0.675 nan 8.240 nan 0.000 0.499 368 A N 1.756 124.408 122.820 -0.281 0.000 2.386 368 A HA 0.771 5.092 4.320 0.001 0.000 0.246 368 A C 0.459 177.949 177.584 -0.157 0.000 1.089 368 A CA 0.197 52.020 52.037 -0.356 0.000 0.790 368 A CB -0.374 18.095 19.000 -0.885 0.000 1.042 368 A HN 1.567 nan 8.150 nan 0.000 0.497 369 A N -0.262 122.592 122.820 0.056 0.000 2.587 369 A HA 0.669 4.990 4.320 0.001 0.000 0.293 369 A C -1.302 176.376 177.584 0.156 0.000 1.087 369 A CA -0.404 51.689 52.037 0.093 0.000 0.692 369 A CB 1.567 20.589 19.000 0.037 0.000 1.291 369 A HN 1.500 nan 8.150 nan 0.000 0.407 370 V N 1.863 121.834 119.914 0.096 0.000 2.509 370 V HA 0.435 4.556 4.120 0.001 0.000 0.289 370 V C -0.772 175.298 176.094 -0.040 0.000 1.026 370 V CA -0.341 61.969 62.300 0.017 0.000 0.872 370 V CB 1.112 32.997 31.823 0.102 0.000 1.017 370 V HN 0.960 nan 8.190 nan 0.000 0.436 371 E N 2.496 122.601 120.200 -0.158 0.000 2.312 371 E HA 0.908 5.259 4.350 0.001 0.000 0.267 371 E C 0.007 176.355 176.600 -0.421 0.000 0.894 371 E CA -0.873 55.422 56.400 -0.174 0.000 0.773 371 E CB 3.094 32.803 29.700 0.015 0.000 1.241 371 E HN 0.820 nan 8.360 nan 0.000 0.432 372 G N 1.211 109.638 108.800 -0.621 0.000 2.441 372 G HA2 0.443 4.403 3.960 0.001 0.000 0.294 372 G HA3 0.443 4.403 3.960 0.001 0.000 0.294 372 G C -2.973 171.670 174.900 -0.428 0.000 1.393 372 G CA -0.781 43.779 45.100 -0.899 0.000 0.796 372 G HN 0.397 nan 8.290 nan 0.000 0.494 373 P HA 0.774 nan 4.420 nan 0.000 0.283 373 P C -1.628 175.401 177.300 -0.451 0.000 1.278 373 P CA -0.637 62.325 63.100 -0.229 0.000 0.834 373 P CB 1.608 33.391 31.700 0.139 0.000 1.150 374 F N -0.921 119.041 119.950 0.020 0.000 2.507 374 F HA 0.218 4.745 4.527 0.001 0.000 0.328 374 F C 0.284 176.117 175.800 0.055 0.000 1.136 374 F CA -1.076 56.958 58.000 0.056 0.000 0.930 374 F CB 1.844 40.923 39.000 0.131 0.000 1.166 374 F HN -0.079 nan 8.300 nan 0.000 0.436 375 V N 3.116 123.140 119.914 0.182 0.000 2.509 375 V HA 0.142 4.263 4.120 0.001 0.000 0.297 375 V C 0.045 176.203 176.094 0.106 0.000 1.014 375 V CA 0.807 63.178 62.300 0.119 0.000 1.127 375 V CB 0.309 32.180 31.823 0.079 0.000 0.925 375 V HN 0.833 nan 8.190 nan 0.000 0.480 376 T N 7.052 121.657 114.554 0.085 0.000 3.109 376 T HA 0.524 4.875 4.350 0.001 0.000 0.311 376 T C -0.537 174.187 174.700 0.042 0.000 1.011 376 T CA -0.448 61.681 62.100 0.049 0.000 1.026 376 T CB 0.936 69.831 68.868 0.044 0.000 1.047 376 T HN 0.331 nan 8.240 nan 0.000 0.448 377 L N 2.066 123.305 121.223 0.026 0.000 2.352 377 L HA 0.556 4.896 4.340 0.001 0.000 0.269 377 L C -0.059 176.821 176.870 0.018 0.000 1.034 377 L CA -0.957 53.897 54.840 0.025 0.000 0.806 377 L CB 0.761 42.832 42.059 0.020 0.000 1.244 377 L HN 0.616 nan 8.230 nan 0.000 0.447 378 D N 1.232 121.644 120.400 0.020 0.000 2.723 378 D HA -0.178 4.463 4.640 0.001 0.000 0.236 378 D C 0.978 177.290 176.300 0.020 0.000 1.138 378 D CA 0.847 54.857 54.000 0.017 0.000 0.676 378 D CB -0.344 40.461 40.800 0.009 0.000 1.069 378 D HN 0.589 nan 8.370 nan 0.000 0.430 379 M N -2.031 117.586 119.600 0.028 0.000 2.394 379 M HA 0.059 4.540 4.480 0.001 0.000 0.266 379 M C 1.480 177.804 176.300 0.041 0.000 1.098 379 M CA 1.115 56.435 55.300 0.034 0.000 1.149 379 M CB -0.283 32.340 32.600 0.039 0.000 1.369 379 M HN -0.145 nan 8.290 nan 0.000 0.450 380 E N 1.966 122.190 120.200 0.040 0.000 2.219 380 E HA -0.169 4.181 4.350 0.001 0.000 0.198 380 E C 0.985 177.609 176.600 0.040 0.000 0.998 380 E CA 1.240 57.664 56.400 0.041 0.000 0.818 380 E CB -0.323 29.398 29.700 0.034 0.000 0.741 380 E HN 0.642 nan 8.360 nan 0.000 0.477 381 D N -0.453 119.968 120.400 0.036 0.000 2.349 381 D HA -0.018 4.623 4.640 0.001 0.000 0.224 381 D C 1.270 177.599 176.300 0.048 0.000 1.029 381 D CA 0.133 54.154 54.000 0.036 0.000 0.879 381 D CB -0.097 40.717 40.800 0.023 0.000 0.906 381 D HN 0.170 nan 8.370 nan 0.000 0.528 382 c N 0.896 119.530 118.600 0.056 0.000 2.539 382 c HA 0.187 4.758 4.570 0.001 0.000 0.268 382 c C 1.624 175.780 174.090 0.109 0.000 1.395 382 c CA -0.390 55.983 56.329 0.072 0.000 1.757 382 c CB -0.884 41.671 42.510 0.075 0.000 1.851 382 c HN 0.213 nan 8.230 nan 0.000 0.545 383 G N -0.425 108.439 108.800 0.107 0.000 2.355 383 G HA2 0.403 4.363 3.960 0.001 0.000 0.276 383 G HA3 0.403 4.363 3.960 0.001 0.000 0.276 383 G C -0.871 174.133 174.900 0.173 0.000 1.198 383 G CA 0.046 45.227 45.100 0.136 0.000 0.876 383 G HN 0.398 nan 8.290 nan 0.000 0.478 384 Y N 3.177 123.535 120.300 0.098 0.000 2.316 384 Y HA 0.422 4.972 4.550 0.001 0.000 0.331 384 Y C 0.025 175.982 175.900 0.094 0.000 1.083 384 Y CA -1.109 57.057 58.100 0.109 0.000 1.206 384 Y CB 0.819 39.396 38.460 0.195 0.000 1.195 384 Y HN 0.563 nan 8.280 nan 0.000 0.497 385 N N 0.000 118.350 118.700 -0.584 0.000 1.763 385 N HA 0.000 4.741 4.740 0.001 0.000 0.220 385 N CA 0.000 52.718 53.050 -0.553 0.000 0.885 385 N CB 0.000 38.341 38.487 -0.244 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667